Molecule SMILES: C1C=Cn2c1noc2=O
Rotational constants A, B, C (GHz): 3.50757, 1.72165, 1.16312
Dipole moment mu (Debye): 5.8184
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 954.4994
Zero-point vibrational energy (Hartree): 0.091179
Internal energy at 0 K (Hartree): -452.769315
Internal energy at 298.15 K (Hartree): -452.762929
Enthalpy at 298.15 K (Hartree): -452.761985
Free energy at 298.15 K (Hartree): -452.800227
Heat capacity at 298.15 K (cal/mol K): 24.526
Atomization energy at 0 K (kcal/mol): -1404.0407198471
Atomization energy at 298.15 K (kcal/mol): -1411.58777059
Atomization enthalpy at 298.15 K (kcal/mol): -1418.698702578
Atomization free energy at 298.15 K (kcal/mol): -1313.424027684