Molecule SMILES: CC12CC1C(O)C2(C)O
Rotational constants A, B, C (GHz): 2.11296, 1.69684, 1.29153
Dipole moment mu (Debye): 1.5177
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1100.3792
Zero-point vibrational energy (Hartree): 0.180106
Internal energy at 0 K (Hartree): -424.202457
Internal energy at 298.15 K (Hartree): -424.192732
Enthalpy at 298.15 K (Hartree): -424.191788
Free energy at 298.15 K (Hartree): -424.235931
Heat capacity at 298.15 K (cal/mol K): 37.771
Atomization energy at 0 K (kcal/mol): -1972.0217060711
Atomization energy at 298.15 K (kcal/mol): -1984.583181233
Atomization enthalpy at 298.15 K (kcal/mol): -1996.438081261
Atomization free energy at 298.15 K (kcal/mol): -1830.1450587161