Molecule SMILES: CC[NH2+]C(CC)C([O-])=O
Rotational constants A, B, C (GHz): 1.68889, 1.21753, 0.79403
Dipole moment mu (Debye): 5.2174
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1531.6025
Zero-point vibrational energy (Hartree): 0.193161
Internal energy at 0 K (Hartree): -441.525937
Internal energy at 298.15 K (Hartree): -441.515303
Enthalpy at 298.15 K (Hartree): -441.514359
Free energy at 298.15 K (Hartree): -441.56256
Heat capacity at 298.15 K (cal/mol K): 37.793
Atomization energy at 0 K (kcal/mol): -2026.0615261331
Atomization energy at 298.15 K (kcal/mol): -2038.9405208491
Atomization enthalpy at 298.15 K (kcal/mol): -2051.3884168821
Atomization free energy at 298.15 K (kcal/mol): -1879.1673168141