Molecule SMILES: CC1CCC1C(C)=NO
Rotational constants A, B, C (GHz): 2.72743, 1.06456, 0.97299
Dipole moment mu (Debye): 0.5854
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1356.8878
Zero-point vibrational energy (Hartree): 0.192364
Internal energy at 0 K (Hartree): -404.30849
Internal energy at 298.15 K (Hartree): -404.298292
Enthalpy at 298.15 K (Hartree): -404.297347
Free energy at 298.15 K (Hartree): -404.34404
Heat capacity at 298.15 K (cal/mol K): 37.533
Atomization energy at 0 K (kcal/mol): -2026.2874293731
Atomization energy at 298.15 K (kcal/mol): -2039.4406455221
Atomization enthalpy at 298.15 K (kcal/mol): -2051.887914046
Atomization free energy at 298.15 K (kcal/mol): -1878.9759265691