Molecule SMILES: CC1C2N1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.34836, 1.80686, 1.32509
Dipole moment mu (Debye): 2.1349
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 971.0997
Zero-point vibrational energy (Hartree): 0.113821
Internal energy at 0 K (Hartree): -454.000228
Internal energy at 298.15 K (Hartree): -453.992742
Enthalpy at 298.15 K (Hartree): -453.991798
Free energy at 298.15 K (Hartree): -454.032272
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1548.59808565
Atomization energy at 298.15 K (kcal/mol): -1557.2319819811
Atomization enthalpy at 298.15 K (kcal/mol): -1565.528905979
Atomization free energy at 298.15 K (kcal/mol): -1445.320771903