Molecule SMILES: CC12CC3C(OC1)C23
Rotational constants A, B, C (GHz): 3.41548, 2.41794, 1.91772
Dipole moment mu (Debye): 1.6756
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 774.5805
Zero-point vibrational energy (Hartree): 0.155395
Internal energy at 0 K (Hartree): -347.777753
Internal energy at 298.15 K (Hartree): -347.771222
Enthalpy at 298.15 K (Hartree): -347.770277
Free energy at 298.15 K (Hartree): -347.807887
Heat capacity at 298.15 K (cal/mol K): 26.843
Atomization energy at 0 K (kcal/mol): -1746.3826473601
Atomization energy at 298.15 K (kcal/mol): -1758.2827280361
Atomization enthalpy at 298.15 K (kcal/mol): -1768.358640049
Atomization free energy at 298.15 K (kcal/mol): -1625.1642237941