Molecule SMILES: OCC1OCC=CCO1
Rotational constants A, B, C (GHz): 2.98701, 1.27477, 0.98424
Dipole moment mu (Debye): 3.4976
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1219.5265
Zero-point vibrational energy (Hartree): 0.159385
Internal energy at 0 K (Hartree): -460.147508
Internal energy at 298.15 K (Hartree): -460.138828
Enthalpy at 298.15 K (Hartree): -460.137884
Free energy at 298.15 K (Hartree): -460.18127
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1801.2074811811
Atomization energy at 298.15 K (kcal/mol): -1812.646970251
Atomization enthalpy at 298.15 K (kcal/mol): -1823.315878269
Atomization free energy at 298.15 K (kcal/mol): -1672.626494518