Molecule SMILES: CC1C2C1C(=NO)C2C
Rotational constants A, B, C (GHz): 2.45119, 1.34672, 1.08295
Dipole moment mu (Debye): 1.1039
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1212.468
Zero-point vibrational energy (Hartree): 0.169652
Internal energy at 0 K (Hartree): -403.083832
Internal energy at 298.15 K (Hartree): -403.074592
Enthalpy at 298.15 K (Hartree): -403.073647
Free energy at 298.15 K (Hartree): -403.117433
Heat capacity at 298.15 K (cal/mol K): 35.171
Atomization energy at 0 K (kcal/mol): -1885.655132365
Atomization energy at 298.15 K (kcal/mol): -1897.6323966481
Atomization enthalpy at 298.15 K (kcal/mol): -1908.893673162
Atomization free energy at 298.15 K (kcal/mol): -1750.4915762921