Molecule SMILES: CC1C2CC2(O)C1=NO
Rotational constants A, B, C (GHz): 2.23793, 1.59499, 1.03172
Dipole moment mu (Debye): 1.2563
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1161.1074
Zero-point vibrational energy (Hartree): 0.145764
Internal energy at 0 K (Hartree): -439.01093
Internal energy at 298.15 K (Hartree): -439.001924
Enthalpy at 298.15 K (Hartree): -439.000979
Free energy at 298.15 K (Hartree): -439.044273
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1703.5752383981
Atomization energy at 298.15 K (kcal/mol): -1713.92160679
Atomization enthalpy at 298.15 K (kcal/mol): -1723.996891294
Atomization free energy at 298.15 K (kcal/mol): -1581.364723103