Molecule SMILES: CC12CC=CC(O1)C2O
Rotational constants A, B, C (GHz): 2.56141, 1.81039, 1.35228
Dipole moment mu (Debye): 1.1527
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1002.538
Zero-point vibrational energy (Hartree): 0.159556
Internal energy at 0 K (Hartree): -423.016215
Internal energy at 298.15 K (Hartree): -423.008317
Enthalpy at 298.15 K (Hartree): -423.007372
Free energy at 298.15 K (Hartree): -423.047947
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1855.4957948071
Atomization energy at 298.15 K (kcal/mol): -1867.4266234241
Atomization enthalpy at 298.15 K (kcal/mol): -1878.094903933
Atomization free energy at 298.15 K (kcal/mol): -1725.8969885461