Molecule SMILES: CC1CC1C12CC1OC2
Rotational constants A, B, C (GHz): 3.3377, 1.12414, 1.04807
Dipole moment mu (Debye): 1.9486
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1248.5835
Zero-point vibrational energy (Hartree): 0.182332
Internal energy at 0 K (Hartree): -387.031347
Internal energy at 298.15 K (Hartree): -387.022735
Enthalpy at 298.15 K (Hartree): -387.02179
Free energy at 298.15 K (Hartree): -387.064879
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -2001.324493844
Atomization energy at 298.15 K (kcal/mol): -2014.5850140321
Atomization enthalpy at 298.15 K (kcal/mol): -2026.439286551
Atomization free energy at 298.15 K (kcal/mol): -1859.7402656831