Molecule SMILES: CC12CC3C(CC13C)O2
Rotational constants A, B, C (GHz): 2.16697, 2.07009, 1.64384
Dipole moment mu (Debye): 1.5353
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 975.3361
Zero-point vibrational energy (Hartree): 0.182755
Internal energy at 0 K (Hartree): -387.065984
Internal energy at 298.15 K (Hartree): -387.058038
Enthalpy at 298.15 K (Hartree): -387.057094
Free energy at 298.15 K (Hartree): -387.097668
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -2023.0595230771
Atomization energy at 298.15 K (kcal/mol): -2036.7379642591
Atomization enthalpy at 298.15 K (kcal/mol): -2048.592864287
Atomization free energy at 298.15 K (kcal/mol): -1880.3156582841