Molecule SMILES: CC12CC1C1COC1C2
Rotational constants A, B, C (GHz): 3.47007, 1.42744, 1.26182
Dipole moment mu (Debye): 1.7191
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1082.6878
Zero-point vibrational energy (Hartree): 0.184559
Internal energy at 0 K (Hartree): -387.077509
Internal energy at 298.15 K (Hartree): -387.069859
Enthalpy at 298.15 K (Hartree): -387.068915
Free energy at 298.15 K (Hartree): -387.109146
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -2030.2915643021
Atomization energy at 298.15 K (kcal/mol): -2044.1557481481
Atomization enthalpy at 298.15 K (kcal/mol): -2056.010648176
Atomization free energy at 298.15 K (kcal/mol): -1887.5182065861