Molecule SMILES: [O-]C(=O)C[NH2+]CC=O
Rotational constants A, B, C (GHz): 5.61409, 0.86927, 0.8272
Dipole moment mu (Debye): 3.5231
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1317.5612
Zero-point vibrational energy (Hartree): 0.117511
Internal energy at 0 K (Hartree): -436.963492
Internal energy at 298.15 K (Hartree): -436.955016
Enthalpy at 298.15 K (Hartree): -436.954072
Free energy at 298.15 K (Hartree): -436.998141
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1441.322284555
Atomization energy at 298.15 K (kcal/mol): -1449.334319467
Atomization enthalpy at 298.15 K (kcal/mol): -1457.631870974
Atomization free energy at 298.15 K (kcal/mol): -1342.173352519