Molecule SMILES: O=C1OC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.76581, 1.81163, 1.77972
Dipole moment mu (Debye): 3.9028
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 848.4129
Zero-point vibrational energy (Hartree): 0.11538
Internal energy at 0 K (Hartree): -457.800154
Internal energy at 298.15 K (Hartree): -457.793855
Enthalpy at 298.15 K (Hartree): -457.79291
Free energy at 298.15 K (Hartree): -457.830713
Heat capacity at 298.15 K (cal/mol K): 25.457
Atomization energy at 0 K (kcal/mol): -1583.9249598231
Atomization energy at 298.15 K (kcal/mol): -1593.304336846
Atomization enthalpy at 298.15 K (kcal/mol): -1601.600633335
Atomization free energy at 298.15 K (kcal/mol): -1480.075985377