Molecule SMILES: C[NH2+]C(C)CC([O-])=O
Rotational constants A, B, C (GHz): 3.2793, 1.31002, 0.99072
Dipole moment mu (Debye): 6.3591
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1187.6453
Zero-point vibrational energy (Hartree): 0.165037
Internal energy at 0 K (Hartree): -402.237918
Internal energy at 298.15 K (Hartree): -402.228883
Enthalpy at 298.15 K (Hartree): -402.227939
Free energy at 298.15 K (Hartree): -402.271819
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1749.517682324
Atomization energy at 298.15 K (kcal/mol): -1760.7337781901
Atomization enthalpy at 298.15 K (kcal/mol): -1771.403313717
Atomization free energy at 298.15 K (kcal/mol): -1623.4134736841