Molecule SMILES: CC12CC3C4C(O1)C4C23
Rotational constants A, B, C (GHz): 3.10393, 1.94603, 1.6658
Dipole moment mu (Debye): 1.2707
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 893.744
Zero-point vibrational energy (Hartree): 0.16101
Internal energy at 0 K (Hartree): -385.849806
Internal energy at 298.15 K (Hartree): -385.843171
Enthalpy at 298.15 K (Hartree): -385.842227
Free energy at 298.15 K (Hartree): -385.880249
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1887.7485023891
Atomization energy at 298.15 K (kcal/mol): -1900.4725023821
Atomization enthalpy at 298.15 K (kcal/mol): -1911.1414104
Atomization free energy at 298.15 K (kcal/mol): -1757.5968606991