Molecule SMILES: CC1CC(O1)C(C)=NO
Rotational constants A, B, C (GHz): 3.86016, 0.89886, 0.79261
Dipole moment mu (Debye): 1.1202
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1490.1627
Zero-point vibrational energy (Hartree): 0.168428
Internal energy at 0 K (Hartree): -440.236614
Internal energy at 298.15 K (Hartree): -440.226621
Enthalpy at 298.15 K (Hartree): -440.225677
Free energy at 298.15 K (Hartree): -440.272492
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -1844.8513596401
Atomization energy at 298.15 K (kcal/mol): -1856.3554821371
Atomization enthalpy at 298.15 K (kcal/mol): -1867.6173861601
Atomization free energy at 298.15 K (kcal/mol): -1710.8606178881