Molecule SMILES: CC1CC2C3COC3C12
Rotational constants A, B, C (GHz): 2.72221, 1.66772, 1.42975
Dipole moment mu (Debye): 1.6774
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1024.3266
Zero-point vibrational energy (Hartree): 0.184303
Internal energy at 0 K (Hartree): -387.033064
Internal energy at 298.15 K (Hartree): -387.025489
Enthalpy at 298.15 K (Hartree): -387.024545
Free energy at 298.15 K (Hartree): -387.064839
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -2002.4019267971
Atomization energy at 298.15 K (kcal/mol): -2016.3131738181
Atomization enthalpy at 298.15 K (kcal/mol): -2028.168073846
Atomization free energy at 298.15 K (kcal/mol): -1859.7151653231