Molecule SMILES: CC12CC1C(O)C21CC1
Rotational constants A, B, C (GHz): 2.12098, 1.80857, 1.21499
Dipole moment mu (Debye): 1.7267
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1111.5723
Zero-point vibrational energy (Hartree): 0.181738
Internal energy at 0 K (Hartree): -387.050665
Internal energy at 298.15 K (Hartree): -387.04175
Enthalpy at 298.15 K (Hartree): -387.040806
Free energy at 298.15 K (Hartree): -387.083613
Heat capacity at 298.15 K (cal/mol K): 35.117
Atomization energy at 0 K (kcal/mol): -2013.446712706
Atomization energy at 298.15 K (kcal/mol): -2026.517097667
Atomization enthalpy at 298.15 K (kcal/mol): -2038.371997695
Atomization free energy at 298.15 K (kcal/mol): -1871.4960192891