Molecule SMILES: CCC12CC1OC21CC1
Rotational constants A, B, C (GHz): 2.18711, 1.64407, 1.22347
Dipole moment mu (Debye): 1.7299
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1137.9646
Zero-point vibrational energy (Hartree): 0.181123
Internal energy at 0 K (Hartree): -387.033918
Internal energy at 298.15 K (Hartree): -387.025069
Enthalpy at 298.15 K (Hartree): -387.024124
Free energy at 298.15 K (Hartree): -387.067299
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -2002.9378194831
Atomization energy at 298.15 K (kcal/mol): -2016.049620038
Atomization enthalpy at 298.15 K (kcal/mol): -2027.903892557
Atomization free energy at 298.15 K (kcal/mol): -1861.2588374631