Molecule SMILES: O=C1OCC=C1C1CO1
Rotational constants A, B, C (GHz): 3.25083, 1.25998, 0.96959
Dipole moment mu (Debye): 3.45
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1163.996
Zero-point vibrational energy (Hartree): 0.112942
Internal energy at 0 K (Hartree): -457.785352
Internal energy at 298.15 K (Hartree): -457.777832
Enthalpy at 298.15 K (Hartree): -457.776887
Free energy at 298.15 K (Hartree): -457.818112
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1574.6365716051
Atomization energy at 298.15 K (kcal/mol): -1583.249760139
Atomization enthalpy at 298.15 K (kcal/mol): -1591.546056628
Atomization free energy at 298.15 K (kcal/mol): -1472.168744468