Molecule SMILES: CC(C)C1CC(C1)=NO
Rotational constants A, B, C (GHz): 4.07926, 0.78794, 0.68559
Dipole moment mu (Debye): 1.0692
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1671.6705
Zero-point vibrational energy (Hartree): 0.191951
Internal energy at 0 K (Hartree): -404.308049
Internal energy at 298.15 K (Hartree): -404.297935
Enthalpy at 298.15 K (Hartree): -404.296991
Free energy at 298.15 K (Hartree): -404.34329
Heat capacity at 298.15 K (cal/mol K): 37.817
Atomization energy at 0 K (kcal/mol): -2026.0106979041
Atomization energy at 298.15 K (kcal/mol): -2039.2166248091
Atomization enthalpy at 298.15 K (kcal/mol): -2051.664520842
Atomization free energy at 298.15 K (kcal/mol): -1878.5052948191