Molecule SMILES: COC1(C)CC(C1)=NO
Rotational constants A, B, C (GHz): 3.94474, 0.87336, 0.85053
Dipole moment mu (Debye): 1.4238
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1442.3992
Zero-point vibrational energy (Hartree): 0.167542
Internal energy at 0 K (Hartree): -440.226244
Internal energy at 298.15 K (Hartree): -440.216339
Enthalpy at 298.15 K (Hartree): -440.215395
Free energy at 298.15 K (Hartree): -440.261088
Heat capacity at 298.15 K (cal/mol K): 36.742
Atomization energy at 0 K (kcal/mol): -1838.3440913101
Atomization energy at 298.15 K (kcal/mol): -1849.903434599
Atomization enthalpy at 298.15 K (kcal/mol): -1861.165338622
Atomization free energy at 298.15 K (kcal/mol): -1703.7045052521