Molecule SMILES: [O-]C(=O)C1C[NH2+]C1C=O
Rotational constants A, B, C (GHz): 2.3968, 1.90925, 1.24611
Dipole moment mu (Debye): 5.5079
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 980.7586
Zero-point vibrational energy (Hartree): 0.126992
Internal energy at 0 K (Hartree): -475.045705
Internal energy at 298.15 K (Hartree): -475.038621
Enthalpy at 298.15 K (Hartree): -475.037677
Free energy at 298.15 K (Hartree): -475.077643
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1589.0636310241
Atomization energy at 298.15 K (kcal/mol): -1598.8383387171
Atomization enthalpy at 298.15 K (kcal/mol): -1607.72825872
Atomization free energy at 298.15 K (kcal/mol): -1479.086403684