Molecule SMILES: C1C2C3OCC=C1C23
Rotational constants A, B, C (GHz): 3.89463, 2.5864, 1.94383
Dipole moment mu (Debye): 1.011
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 716.5477
Zero-point vibrational energy (Hartree): 0.132576
Internal energy at 0 K (Hartree): -346.519421
Internal energy at 298.15 K (Hartree): -346.513665
Enthalpy at 298.15 K (Hartree): -346.512721
Free energy at 298.15 K (Hartree): -346.548829
Heat capacity at 298.15 K (cal/mol K): 24.193
Atomization energy at 0 K (kcal/mol): -1584.6196122861
Atomization energy at 298.15 K (kcal/mol): -1595.228906949
Atomization enthalpy at 298.15 K (kcal/mol): -1604.119454461
Atomization free energy at 298.15 K (kcal/mol): -1476.316578958