Molecule SMILES: CC12CC1(CCO)CO2
Rotational constants A, B, C (GHz): 3.32827, 0.89731, 0.8192
Dipole moment mu (Debye): 1.8478
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1479.4859
Zero-point vibrational energy (Hartree): 0.180719
Internal energy at 0 K (Hartree): -424.183996
Internal energy at 298.15 K (Hartree): -424.174266
Enthalpy at 298.15 K (Hartree): -424.173322
Free energy at 298.15 K (Hartree): -424.218911
Heat capacity at 298.15 K (cal/mol K): 35.854
Atomization energy at 0 K (kcal/mol): -1960.437262422
Atomization energy at 298.15 K (kcal/mol): -1972.9956000391
Atomization enthalpy at 298.15 K (kcal/mol): -1984.850500067
Atomization free energy at 298.15 K (kcal/mol): -1819.4648555361