Molecule SMILES: [O-]C(=O)C[NH2+]CCC=O
Rotational constants A, B, C (GHz): 4.59107, 0.569, 0.55706
Dipole moment mu (Debye): 3.3713
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1926.8554
Zero-point vibrational energy (Hartree): 0.146066
Internal energy at 0 K (Hartree): -476.254331
Internal energy at 298.15 K (Hartree): -476.244534
Enthalpy at 298.15 K (Hartree): -476.24359
Free energy at 298.15 K (Hartree): -476.291241
Heat capacity at 298.15 K (cal/mol K): 33.383
Atomization energy at 0 K (kcal/mol): -1719.635703744
Atomization energy at 298.15 K (kcal/mol): -1729.4850850081
Atomization enthalpy at 298.15 K (kcal/mol): -1739.560997021
Atomization free energy at 298.15 K (kcal/mol): -1599.4074893801