Molecule SMILES: COCCC1OCC=C1
Rotational constants A, B, C (GHz): 5.06624, 0.69626, 0.64524
Dipole moment mu (Debye): 1.1047
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1774.5739
Zero-point vibrational energy (Hartree): 0.181549
Internal energy at 0 K (Hartree): -424.216204
Internal energy at 298.15 K (Hartree): -424.206562
Enthalpy at 298.15 K (Hartree): -424.205618
Free energy at 298.15 K (Hartree): -424.251999
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1980.6480722941
Atomization energy at 298.15 K (kcal/mol): -1993.261630703
Atomization enthalpy at 298.15 K (kcal/mol): -2005.116530731
Atomization free energy at 298.15 K (kcal/mol): -1840.227873328