Molecule SMILES: CC1(O)C2CCC12C
Rotational constants A, B, C (GHz): 2.62429, 2.19462, 1.60309
Dipole moment mu (Debye): 1.1715
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 913.665
Zero-point vibrational energy (Hartree): 0.175742
Internal energy at 0 K (Hartree): -348.980097
Internal energy at 298.15 K (Hartree): -348.971577
Enthalpy at 298.15 K (Hartree): -348.970632
Free energy at 298.15 K (Hartree): -349.012048
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1873.012708542
Atomization energy at 298.15 K (kcal/mol): -1885.441779305
Atomization enthalpy at 298.15 K (kcal/mol): -1896.703683328
Atomization free energy at 298.15 K (kcal/mol): -1739.563507057