Molecule SMILES: CC1OC2C3CC3(O)C12
Rotational constants A, B, C (GHz): 2.70428, 1.73993, 1.26821
Dipole moment mu (Debye): 2.6955
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1027.87
Zero-point vibrational energy (Hartree): 0.158794
Internal energy at 0 K (Hartree): -422.975267
Internal energy at 298.15 K (Hartree): -422.967174
Enthalpy at 298.15 K (Hartree): -422.96623
Free energy at 298.15 K (Hartree): -423.007521
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1829.800556275
Atomization energy at 298.15 K (kcal/mol): -1841.609020637
Atomization enthalpy at 298.15 K (kcal/mol): -1852.277928655
Atomization free energy at 298.15 K (kcal/mol): -1700.5293097121