Molecule SMILES: CC12NC1C(O)C2C=O
Rotational constants A, B, C (GHz): 2.45426, 1.59466, 1.23555
Dipole moment mu (Debye): 4.6675
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1065.3932
Zero-point vibrational energy (Hartree): 0.146268
Internal energy at 0 K (Hartree): -439.048193
Internal energy at 298.15 K (Hartree): -439.039492
Enthalpy at 298.15 K (Hartree): -439.038548
Free energy at 298.15 K (Hartree): -439.0814
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1726.9581062651
Atomization energy at 298.15 K (kcal/mol): -1737.495864902
Atomization enthalpy at 298.15 K (kcal/mol): -1747.571776915
Atomization free energy at 298.15 K (kcal/mol): -1604.662249746