Molecule SMILES: CC1(O)CC2CC2C1
Rotational constants A, B, C (GHz): 3.5844, 1.67141, 1.661
Dipole moment mu (Debye): 1.1932
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 910.6771
Zero-point vibrational energy (Hartree): 0.17775
Internal energy at 0 K (Hartree): -349.007726
Internal energy at 298.15 K (Hartree): -348.999977
Enthalpy at 298.15 K (Hartree): -348.999032
Free energy at 298.15 K (Hartree): -349.039086
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1890.350154703
Atomization energy at 298.15 K (kcal/mol): -1903.263034905
Atomization enthalpy at 298.15 K (kcal/mol): -1914.524938928
Atomization free energy at 298.15 K (kcal/mol): -1756.530095399