Molecule SMILES: CC1(O)C2C3CCC2C13
Rotational constants A, B, C (GHz): 3.6538, 1.41409, 1.18655
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1105.894
Zero-point vibrational energy (Hartree): 0.183747
Internal energy at 0 K (Hartree): -387.059968
Internal energy at 298.15 K (Hartree): -387.052118
Enthalpy at 298.15 K (Hartree): -387.051174
Free energy at 298.15 K (Hartree): -387.091613
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -2019.2844289331
Atomization energy at 298.15 K (kcal/mol): -2033.023110979
Atomization enthalpy at 298.15 K (kcal/mol): -2044.878011007
Atomization free energy at 298.15 K (kcal/mol): -1876.516091289