Molecule SMILES: COC12COC1CC2C
Rotational constants A, B, C (GHz): 1.97305, 1.6506, 1.28258
Dipole moment mu (Debye): 2.2872
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1135.0171
Zero-point vibrational energy (Hartree): 0.181363
Internal energy at 0 K (Hartree): -424.181542
Internal energy at 298.15 K (Hartree): -424.172373
Enthalpy at 298.15 K (Hartree): -424.171429
Free energy at 298.15 K (Hartree): -424.215648
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1958.897355336
Atomization energy at 298.15 K (kcal/mol): -1971.8077255021
Atomization enthalpy at 298.15 K (kcal/mol): -1983.66262553
Atomization free energy at 298.15 K (kcal/mol): -1817.417293669