Molecule SMILES: COC12CC(C1)C2=NO
Rotational constants A, B, C (GHz): 2.41684, 1.41487, 1.06749
Dipole moment mu (Debye): 1.0332
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1171.5435
Zero-point vibrational energy (Hartree): 0.146338
Internal energy at 0 K (Hartree): -438.973209
Internal energy at 298.15 K (Hartree): -438.964474
Enthalpy at 298.15 K (Hartree): -438.96353
Free energy at 298.15 K (Hartree): -439.006727
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1679.9049714091
Atomization energy at 298.15 K (kcal/mol): -1690.4213947401
Atomization enthalpy at 298.15 K (kcal/mol): -1700.497306753
Atomization free energy at 298.15 K (kcal/mol): -1557.8042701891