Molecule SMILES: CC12NC(C1O)C2=O
Rotational constants A, B, C (GHz): 3.22139, 2.01943, 1.58864
Dipole moment mu (Debye): 1.5102
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 828.1734
Zero-point vibrational energy (Hartree): 0.118443
Internal energy at 0 K (Hartree): -399.746404
Internal energy at 298.15 K (Hartree): -399.739107
Enthalpy at 298.15 K (Hartree): -399.738163
Free energy at 298.15 K (Hartree): -399.77771
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1441.773463526
Atomization energy at 298.15 K (kcal/mol): -1450.525959058
Atomization enthalpy at 298.15 K (kcal/mol): -1458.823510565
Atomization free energy at 298.15 K (kcal/mol): -1340.782792575