Molecule SMILES: CC(=NO)CC1(CC1)C
Rotational constants A, B, C (GHz): 3.28797, 0.91101, 0.84162
Dipole moment mu (Debye): 0.5742
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1473.5062
Zero-point vibrational energy (Hartree): 0.191521
Internal energy at 0 K (Hartree): -404.307066
Internal energy at 298.15 K (Hartree): -404.2966
Enthalpy at 298.15 K (Hartree): -404.295656
Free energy at 298.15 K (Hartree): -404.342859
Heat capacity at 298.15 K (cal/mol K): 38.742
Atomization energy at 0 K (kcal/mol): -2025.3938565571
Atomization energy at 298.15 K (kcal/mol): -2038.3789002941
Atomization enthalpy at 298.15 K (kcal/mol): -2050.826796327
Atomization free energy at 298.15 K (kcal/mol): -1878.2348384401