Molecule SMILES: OCC1OCC=CC1O
Rotational constants A, B, C (GHz): 2.52044, 1.40009, 1.01413
Dipole moment mu (Debye): 2.9933
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1187.5545
Zero-point vibrational energy (Hartree): 0.159829
Internal energy at 0 K (Hartree): -460.156795
Internal energy at 298.15 K (Hartree): -460.14812
Enthalpy at 298.15 K (Hartree): -460.147175
Free energy at 298.15 K (Hartree): -460.190063
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1807.0351572641
Atomization energy at 298.15 K (kcal/mol): -1818.4777838791
Atomization enthalpy at 298.15 K (kcal/mol): -1829.146064388
Atomization free energy at 298.15 K (kcal/mol): -1678.1441811551