Molecule SMILES: C1OC1C1OCC=C1
Rotational constants A, B, C (GHz): 5.49942, 1.3968, 1.18959
Dipole moment mu (Debye): 1.354
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 993.8278
Zero-point vibrational energy (Hartree): 0.130647
Internal energy at 0 K (Hartree): -383.712013
Internal energy at 298.15 K (Hartree): -383.704868
Enthalpy at 298.15 K (Hartree): -383.703924
Free energy at 298.15 K (Hartree): -383.744124
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1568.7969728511
Atomization energy at 298.15 K (kcal/mol): -1578.534030004
Atomization enthalpy at 298.15 K (kcal/mol): -1587.424577516
Atomization free energy at 298.15 K (kcal/mol): -1461.934072678