Molecule SMILES: CC12CC=CC11CC2O1
Rotational constants A, B, C (GHz): 2.54696, 2.02927, 1.60528
Dipole moment mu (Debye): 1.7688
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 926.3707
Zero-point vibrational energy (Hartree): 0.159678
Internal energy at 0 K (Hartree): -385.809152
Internal energy at 298.15 K (Hartree): -385.801953
Enthalpy at 298.15 K (Hartree): -385.801009
Free energy at 298.15 K (Hartree): -385.840065
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1862.237751503
Atomization energy at 298.15 K (kcal/mol): -1874.6078364201
Atomization enthalpy at 298.15 K (kcal/mol): -1885.276744438
Atomization free energy at 298.15 K (kcal/mol): -1732.3810390431