Molecule SMILES: O=C1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.84754, 2.18645, 1.58363
Dipole moment mu (Debye): 2.0967
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 775.9543
Zero-point vibrational energy (Hartree): 0.108905
Internal energy at 0 K (Hartree): -382.547265
Internal energy at 298.15 K (Hartree): -382.541123
Enthalpy at 298.15 K (Hartree): -382.540179
Free energy at 298.15 K (Hartree): -382.577738
Heat capacity at 298.15 K (cal/mol K): 23.259
Atomization energy at 0 K (kcal/mol): -1465.758740033
Atomization energy at 298.15 K (kcal/mol): -1474.3480832251
Atomization enthalpy at 298.15 K (kcal/mol): -1482.052638727
Atomization free energy at 298.15 K (kcal/mol): -1371.23894189