Molecule SMILES: COC1C2OCC12C
Rotational constants A, B, C (GHz): 3.50968, 1.73574, 1.42976
Dipole moment mu (Debye): 1.5508
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 947.1302
Zero-point vibrational energy (Hartree): 0.152244
Internal energy at 0 K (Hartree): -384.881235
Internal energy at 298.15 K (Hartree): -384.87296
Enthalpy at 298.15 K (Hartree): -384.872016
Free energy at 298.15 K (Hartree): -384.913872
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1674.642680935
Atomization energy at 298.15 K (kcal/mol): -1685.447758406
Atomization enthalpy at 298.15 K (kcal/mol): -1695.524297928
Atomization free energy at 298.15 K (kcal/mol): -1554.738888724