Molecule SMILES: CC1C(O)C2CCC12
Rotational constants A, B, C (GHz): 2.76453, 2.14147, 1.65571
Dipole moment mu (Debye): 1.5072
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 888.3595
Zero-point vibrational energy (Hartree): 0.177854
Internal energy at 0 K (Hartree): -348.976177
Internal energy at 298.15 K (Hartree): -348.968286
Enthalpy at 298.15 K (Hartree): -348.967341
Free energy at 298.15 K (Hartree): -349.008176
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1870.552873262
Atomization energy at 298.15 K (kcal/mol): -1883.376647186
Atomization enthalpy at 298.15 K (kcal/mol): -1894.638551209
Atomization free energy at 298.15 K (kcal/mol): -1737.133792209