Molecule SMILES: OC1C2OCC1(O)C=C2
Rotational constants A, B, C (GHz): 2.2174, 2.09171, 1.62025
Dipole moment mu (Debye): 2.4476
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 898.4276
Zero-point vibrational energy (Hartree): 0.136679
Internal energy at 0 K (Hartree): -458.947026
Internal energy at 298.15 K (Hartree): -458.939597
Enthalpy at 298.15 K (Hartree): -458.938652
Free energy at 298.15 K (Hartree): -458.978275
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1675.7458417571
Atomization energy at 298.15 K (kcal/mol): -1686.193239098
Atomization enthalpy at 298.15 K (kcal/mol): -1695.675527597
Atomization free energy at 298.15 K (kcal/mol): -1558.958886749