Molecule SMILES: O=C1C=CC2OCC=C12
Rotational constants A, B, C (GHz): 3.31052, 1.60065, 1.12837
Dipole moment mu (Debye): 2.1694
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1016.0175
Zero-point vibrational energy (Hartree): 0.114259
Internal energy at 0 K (Hartree): -420.64272
Internal energy at 298.15 K (Hartree): -420.635941
Enthalpy at 298.15 K (Hartree): -420.634997
Free energy at 298.15 K (Hartree): -420.674031
Heat capacity at 298.15 K (cal/mol K): 26.143
Atomization energy at 0 K (kcal/mol): -1621.8095606801
Atomization energy at 298.15 K (kcal/mol): -1630.888360892
Atomization enthalpy at 298.15 K (kcal/mol): -1639.18528489
Atomization free energy at 298.15 K (kcal/mol): -1518.6884966741