Molecule SMILES: CC12CC3C1COC3C2
Rotational constants A, B, C (GHz): 2.88333, 1.69167, 1.56044
Dipole moment mu (Debye): 1.6595
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 979.2376
Zero-point vibrational energy (Hartree): 0.185614
Internal energy at 0 K (Hartree): -387.091255
Internal energy at 298.15 K (Hartree): -387.084155
Enthalpy at 298.15 K (Hartree): -387.083211
Free energy at 298.15 K (Hartree): -387.122214
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -2038.9173030161
Atomization energy at 298.15 K (kcal/mol): -2053.1266168121
Atomization enthalpy at 298.15 K (kcal/mol): -2064.98151684
Atomization free energy at 298.15 K (kcal/mol): -1895.7184941981