Molecule SMILES: CCC12CC(O)(C1)CO2
Rotational constants A, B, C (GHz): 3.6154, 1.16263, 1.0961
Dipole moment mu (Debye): 1.1683
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1209.8102
Zero-point vibrational energy (Hartree): 0.182124
Internal energy at 0 K (Hartree): -424.212827
Internal energy at 298.15 K (Hartree): -424.204099
Enthalpy at 298.15 K (Hartree): -424.203155
Free energy at 298.15 K (Hartree): -424.245767
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -1978.5289744011
Atomization energy at 298.15 K (kcal/mol): -1991.7160760361
Atomization enthalpy at 298.15 K (kcal/mol): -2003.570976064
Atomization free energy at 298.15 K (kcal/mol): -1836.3172372401