Molecule SMILES: CC1CC1CC(C)=NO
Rotational constants A, B, C (GHz): 3.43018, 0.77249, 0.73503
Dipole moment mu (Debye): 0.7361
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1661.2248
Zero-point vibrational energy (Hartree): 0.191673
Internal energy at 0 K (Hartree): -404.304859
Internal energy at 298.15 K (Hartree): -404.294195
Enthalpy at 298.15 K (Hartree): -404.293251
Free energy at 298.15 K (Hartree): -404.341805
Heat capacity at 298.15 K (cal/mol K): 38.463
Atomization energy at 0 K (kcal/mol): -2024.0089441941
Atomization energy at 298.15 K (kcal/mol): -2036.8697411491
Atomization enthalpy at 298.15 K (kcal/mol): -2049.317637182
Atomization free energy at 298.15 K (kcal/mol): -1877.5734439541