Molecule SMILES: COC1C2COC1C2C
Rotational constants A, B, C (GHz): 2.60971, 1.41318, 1.17202
Dipole moment mu (Debye): 1.8278
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1168.453
Zero-point vibrational energy (Hartree): 0.182872
Internal energy at 0 K (Hartree): -424.191351
Internal energy at 298.15 K (Hartree): -424.18267
Enthalpy at 298.15 K (Hartree): -424.181726
Free energy at 298.15 K (Hartree): -424.224742
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1965.0525911171
Atomization energy at 298.15 K (kcal/mol): -1978.269185675
Atomization enthalpy at 298.15 K (kcal/mol): -1990.1240857031
Atomization free energy at 298.15 K (kcal/mol): -1823.1238605151