Molecule SMILES: CC12CC(C1)C(CO)O2
Rotational constants A, B, C (GHz): 3.02047, 1.27544, 1.08672
Dipole moment mu (Debye): 2.7961
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1198.319
Zero-point vibrational energy (Hartree): 0.183147
Internal energy at 0 K (Hartree): -424.210872
Internal energy at 298.15 K (Hartree): -424.202454
Enthalpy at 298.15 K (Hartree): -424.20151
Free energy at 298.15 K (Hartree): -424.243654
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1977.3021943061
Atomization energy at 298.15 K (kcal/mol): -1990.6838237311
Atomization enthalpy at 298.15 K (kcal/mol): -2002.538723759
Atomization free energy at 298.15 K (kcal/mol): -1834.9913107231