Molecule SMILES: C[NH2+]CC(C)C([O-])=O
Rotational constants A, B, C (GHz): 3.79957, 1.08867, 0.88605
Dipole moment mu (Debye): 15.2714
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.1663
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 1299.7867
Zero-point vibrational energy (Hartree): 0.16451
Internal energy at 0 K (Hartree): -402.163264
Internal energy at 298.15 K (Hartree): -402.153604
Enthalpy at 298.15 K (Hartree): -402.15266
Free energy at 298.15 K (Hartree): -402.198749
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1702.6716254381
Atomization energy at 298.15 K (kcal/mol): -1713.4955281791
Atomization enthalpy at 298.15 K (kcal/mol): -1724.1650637061
Atomization free energy at 298.15 K (kcal/mol): -1577.5613910541