Molecule SMILES: CC12CC3C4C(C14)C3O2
Rotational constants A, B, C (GHz): 3.08182, 1.8943, 1.85946
Dipole moment mu (Debye): 1.399
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 869.344
Zero-point vibrational energy (Hartree): 0.161973
Internal energy at 0 K (Hartree): -385.875354
Internal energy at 298.15 K (Hartree): -385.868995
Enthalpy at 298.15 K (Hartree): -385.868051
Free energy at 298.15 K (Hartree): -385.905545
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1903.7801023211
Atomization energy at 298.15 K (kcal/mol): -1916.6772947981
Atomization enthalpy at 298.15 K (kcal/mol): -1927.346202816
Atomization free energy at 298.15 K (kcal/mol): -1773.4703283631