Molecule SMILES: CC12CC1C(CCO)C2
Rotational constants A, B, C (GHz): 4.65655, 0.74536, 0.70438
Dipole moment mu (Debye): 1.5139
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1686.1873
Zero-point vibrational energy (Hartree): 0.205003
Internal energy at 0 K (Hartree): -388.262537
Internal energy at 298.15 K (Hartree): -388.252684
Enthalpy at 298.15 K (Hartree): -388.25174
Free energy at 298.15 K (Hartree): -388.297479
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -2146.0556796401
Atomization energy at 298.15 K (kcal/mol): -2160.3145666471
Atomization enthalpy at 298.15 K (kcal/mol): -2173.355458685
Atomization free energy at 298.15 K (kcal/mol): -1991.9852773971