Molecule SMILES: CC1(O)C2CC1C21CC1
Rotational constants A, B, C (GHz): 3.10781, 1.50048, 1.17742
Dipole moment mu (Debye): 1.4966
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1113.5353
Zero-point vibrational energy (Hartree): 0.181876
Internal energy at 0 K (Hartree): -387.01972
Internal energy at 298.15 K (Hartree): -387.011316
Enthalpy at 298.15 K (Hartree): -387.010372
Free energy at 298.15 K (Hartree): -387.051933
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -1994.0284467011
Atomization energy at 298.15 K (kcal/mol): -2007.4194887611
Atomization enthalpy at 298.15 K (kcal/mol): -2019.274388789
Atomization free energy at 298.15 K (kcal/mol): -1851.616534169