Molecule SMILES: CC1C(OC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.72083, 1.28053, 0.95261
Dipole moment mu (Debye): 0.9176
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1201.8355
Zero-point vibrational energy (Hartree): 0.123461
Internal energy at 0 K (Hartree): -475.088536
Internal energy at 298.15 K (Hartree): -475.079595
Enthalpy at 298.15 K (Hartree): -475.078651
Free energy at 298.15 K (Hartree): -475.12298
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1615.9404690031
Atomization energy at 298.15 K (kcal/mol): -1624.549892483
Atomization enthalpy at 298.15 K (kcal/mol): -1633.439812486
Atomization free energy at 298.15 K (kcal/mol): -1507.535779217