Molecule SMILES: CC12CC1(C)C(O)CO2
Rotational constants A, B, C (GHz): 2.15275, 1.74298, 1.32742
Dipole moment mu (Debye): 1.0654
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1081.5219
Zero-point vibrational energy (Hartree): 0.181668
Internal energy at 0 K (Hartree): -424.223305
Internal energy at 298.15 K (Hartree): -424.21416
Enthalpy at 298.15 K (Hartree): -424.213216
Free energy at 298.15 K (Hartree): -424.256432
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -1985.1040137031
Atomization energy at 298.15 K (kcal/mol): -1998.0294440851
Atomization enthalpy at 298.15 K (kcal/mol): -2009.884344113
Atomization free energy at 298.15 K (kcal/mol): -1843.0096207251