Molecule SMILES: CC1OC2(CC2)C1=NO
Rotational constants A, B, C (GHz): 2.39435, 1.4263, 1.01317
Dipole moment mu (Debye): 0.8909
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1203.1737
Zero-point vibrational energy (Hartree): 0.145108
Internal energy at 0 K (Hartree): -439.009781
Internal energy at 298.15 K (Hartree): -439.00075
Enthalpy at 298.15 K (Hartree): -438.999806
Free energy at 298.15 K (Hartree): -439.04349
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -1702.8542305571
Atomization energy at 298.15 K (kcal/mol): -1713.1849112241
Atomization enthalpy at 298.15 K (kcal/mol): -1723.260823237
Atomization free energy at 298.15 K (kcal/mol): -1580.8733835561