Molecule SMILES: CC1C2C1C1(O)CC21O
Rotational constants A, B, C (GHz): 2.78552, 1.31343, 1.08271
Dipole moment mu (Debye): 1.5803
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1183.8781
Zero-point vibrational energy (Hartree): 0.156882
Internal energy at 0 K (Hartree): -422.943049
Internal energy at 298.15 K (Hartree): -422.934196
Enthalpy at 298.15 K (Hartree): -422.933252
Free energy at 298.15 K (Hartree): -422.975781
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -1809.583471313
Atomization energy at 298.15 K (kcal/mol): -1820.915028835
Atomization enthalpy at 298.15 K (kcal/mol): -1831.583936853
Atomization free energy at 298.15 K (kcal/mol): -1680.612174052