Molecule SMILES: CC1C2COC3CC3C12
Rotational constants A, B, C (GHz): 2.35915, 1.73393, 1.53344
Dipole moment mu (Debye): 1.3197
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1014.7295
Zero-point vibrational energy (Hartree): 0.185057
Internal energy at 0 K (Hartree): -387.060076
Internal energy at 298.15 K (Hartree): -387.052383
Enthalpy at 298.15 K (Hartree): -387.051439
Free energy at 298.15 K (Hartree): -387.09167
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -2019.352199905
Atomization energy at 298.15 K (kcal/mol): -2033.1894008641
Atomization enthalpy at 298.15 K (kcal/mol): -2045.044300892
Atomization free energy at 298.15 K (kcal/mol): -1876.5518593021