Molecule SMILES: CC1OCC2C3CC12C3
Rotational constants A, B, C (GHz): 2.7335, 1.71407, 1.33086
Dipole moment mu (Debye): 1.4681
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1041.612
Zero-point vibrational energy (Hartree): 0.184667
Internal energy at 0 K (Hartree): -387.024824
Internal energy at 298.15 K (Hartree): -387.017293
Enthalpy at 298.15 K (Hartree): -387.016348
Free energy at 298.15 K (Hartree): -387.0566
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1997.2312526371
Atomization energy at 298.15 K (kcal/mol): -2011.170110054
Atomization enthalpy at 298.15 K (kcal/mol): -2023.024382573
Atomization free energy at 298.15 K (kcal/mol): -1854.545118672