Molecule SMILES: CC12CC3C4C1C2C34O
Rotational constants A, B, C (GHz): 3.49824, 1.48261, 1.37679
Dipole moment mu (Debye): 1.395
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1012.6195
Zero-point vibrational energy (Hartree): 0.159595
Internal energy at 0 K (Hartree): -385.846297
Internal energy at 298.15 K (Hartree): -385.838802
Enthalpy at 298.15 K (Hartree): -385.837858
Free energy at 298.15 K (Hartree): -385.877527
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -1885.5465733081
Atomization energy at 298.15 K (kcal/mol): -1897.7309155611
Atomization enthalpy at 298.15 K (kcal/mol): -1908.399823579
Atomization free energy at 298.15 K (kcal/mol): -1755.8887812011