Molecule SMILES: CC12CC(O)C1C2C=O
Rotational constants A, B, C (GHz): 2.33479, 1.62425, 1.19018
Dipole moment mu (Debye): 4.0901
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1097.6611
Zero-point vibrational energy (Hartree): 0.158519
Internal energy at 0 K (Hartree): -423.014611
Internal energy at 298.15 K (Hartree): -423.006074
Enthalpy at 298.15 K (Hartree): -423.00513
Free energy at 298.15 K (Hartree): -423.047336
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -1854.4892703711
Atomization energy at 298.15 K (kcal/mol): -1866.019120737
Atomization enthalpy at 298.15 K (kcal/mol): -1876.6880287551
Atomization free energy at 298.15 K (kcal/mol): -1725.513580547