Molecule SMILES: C1OC1C1OCCC=C1
Rotational constants A, B, C (GHz): 3.99983, 1.07882, 0.90228
Dipole moment mu (Debye): 1.604
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1297.3932
Zero-point vibrational energy (Hartree): 0.16003
Internal energy at 0 K (Hartree): -423.004156
Internal energy at 298.15 K (Hartree): -422.99609
Enthalpy at 298.15 K (Hartree): -422.995146
Free energy at 298.15 K (Hartree): -423.037367
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1847.9286637761
Atomization energy at 298.15 K (kcal/mol): -1859.754070881
Atomization enthalpy at 298.15 K (kcal/mol): -1870.422978899
Atomization free energy at 298.15 K (kcal/mol): -1719.2579433261