Molecule SMILES: N=C1OC2C(O1)C2C=O
Rotational constants A, B, C (GHz): 3.13923, 1.30467, 1.1699
Dipole moment mu (Debye): 3.9517
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1049.8984
Zero-point vibrational energy (Hartree): 0.100589
Internal energy at 0 K (Hartree): -473.818512
Internal energy at 298.15 K (Hartree): -473.811184
Enthalpy at 298.15 K (Hartree): -473.81024
Free energy at 298.15 K (Hartree): -473.851009
Heat capacity at 298.15 K (cal/mol K): 26.917
Atomization energy at 0 K (kcal/mol): -1446.840598701
Atomization energy at 298.15 K (kcal/mol): -1454.6850887101
Atomization enthalpy at 298.15 K (kcal/mol): -1462.3890167031
Atomization free energy at 298.15 K (kcal/mol): -1350.585110664