Molecule SMILES: CC1OC2C1COC2C
Rotational constants A, B, C (GHz): 3.09784, 1.40336, 1.21656
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1124.6923
Zero-point vibrational energy (Hartree): 0.183193
Internal energy at 0 K (Hartree): -424.225614
Internal energy at 298.15 K (Hartree): -424.217191
Enthalpy at 298.15 K (Hartree): -424.216247
Free energy at 298.15 K (Hartree): -424.258414
Heat capacity at 298.15 K (cal/mol K): 32.772
Atomization energy at 0 K (kcal/mol): -1986.5529319841
Atomization energy at 298.15 K (kcal/mol): -1999.9314238641
Atomization enthalpy at 298.15 K (kcal/mol): -2011.786323892
Atomization free energy at 298.15 K (kcal/mol): -1844.2533435631