Molecule SMILES: CC1C(N1C=O)C(N)=O
Rotational constants A, B, C (GHz): 1.8104, 1.6806, 0.92077
Dipole moment mu (Debye): 2.6204
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1239.3264
Zero-point vibrational energy (Hartree): 0.134949
Internal energy at 0 K (Hartree): -455.178029
Internal energy at 298.15 K (Hartree): -455.168828
Enthalpy at 298.15 K (Hartree): -455.167884
Free energy at 298.15 K (Hartree): -455.212582
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1659.827193445
Atomization energy at 298.15 K (kcal/mol): -1669.162017329
Atomization enthalpy at 298.15 K (kcal/mol): -1678.644933337
Atomization free energy at 298.15 K (kcal/mol): -1544.753338007