Molecule SMILES: CC1CC(C)C(C1)=NO
Rotational constants A, B, C (GHz): 2.12915, 1.30227, 0.8557
Dipole moment mu (Debye): 0.8256
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1403.425
Zero-point vibrational energy (Hartree): 0.193498
Internal energy at 0 K (Hartree): -404.340305
Internal energy at 298.15 K (Hartree): -404.330616
Enthalpy at 298.15 K (Hartree): -404.329672
Free energy at 298.15 K (Hartree): -404.374656
Heat capacity at 298.15 K (cal/mol K): 36.878
Atomization energy at 0 K (kcal/mol): -2046.2516282081
Atomization energy at 298.15 K (kcal/mol): -2059.7242464381
Atomization enthalpy at 298.15 K (kcal/mol): -2072.172142471
Atomization free energy at 298.15 K (kcal/mol): -1898.1877421131