Molecule SMILES: CC1CC2(O)C3CC2C13
Rotational constants A, B, C (GHz): 2.94753, 1.57506, 1.24915
Dipole moment mu (Debye): 1.4011
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1079.078
Zero-point vibrational energy (Hartree): 0.183835
Internal energy at 0 K (Hartree): -387.061102
Internal energy at 298.15 K (Hartree): -387.053254
Enthalpy at 298.15 K (Hartree): -387.05231
Free energy at 298.15 K (Hartree): -387.092886
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -2019.9960241391
Atomization energy at 298.15 K (kcal/mol): -2033.735961203
Atomization enthalpy at 298.15 K (kcal/mol): -2045.590861231
Atomization free energy at 298.15 K (kcal/mol): -1877.3149102461