Molecule SMILES: CC1C2CC2C2COC12
Rotational constants A, B, C (GHz): 2.37528, 1.94741, 1.40309
Dipole moment mu (Debye): 1.6891
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1013.5288
Zero-point vibrational energy (Hartree): 0.184989
Internal energy at 0 K (Hartree): -387.073202
Internal energy at 298.15 K (Hartree): -387.0656
Enthalpy at 298.15 K (Hartree): -387.064656
Free energy at 298.15 K (Hartree): -387.104914
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -2027.588883039
Atomization energy at 298.15 K (kcal/mol): -2041.4831873171
Atomization enthalpy at 298.15 K (kcal/mol): -2053.338087345
Atomization free energy at 298.15 K (kcal/mol): -1884.8625884981