Molecule SMILES: CC1(CC([O-])=O)C[NH2+]C1
Rotational constants A, B, C (GHz): 3.53305, 1.03599, 0.99557
Dipole moment mu (Debye): 5.4257
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1273.1529
Zero-point vibrational energy (Hartree): 0.171588
Internal energy at 0 K (Hartree): -440.329282
Internal energy at 298.15 K (Hartree): -440.320133
Enthalpy at 298.15 K (Hartree): -440.319189
Free energy at 298.15 K (Hartree): -440.363137
Heat capacity at 298.15 K (cal/mol K): 34.399
Atomization energy at 0 K (kcal/mol): -1903.0013636521
Atomization energy at 298.15 K (kcal/mol): -1915.035103745
Atomization enthalpy at 298.15 K (kcal/mol): -1926.297007768
Atomization free energy at 298.15 K (kcal/mol): -1767.741171193