Molecule SMILES: CC(=NO)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.62441, 1.08456, 0.96234
Dipole moment mu (Debye): 0.4775
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1285.9674
Zero-point vibrational energy (Hartree): 0.170461
Internal energy at 0 K (Hartree): -403.05891
Internal energy at 298.15 K (Hartree): -403.050154
Enthalpy at 298.15 K (Hartree): -403.04921
Free energy at 298.15 K (Hartree): -403.093023
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -1870.016353067
Atomization energy at 298.15 K (kcal/mol): -1882.297331706
Atomization enthalpy at 298.15 K (kcal/mol): -1893.559235729
Atomization free energy at 298.15 K (kcal/mol): -1735.174081602