Molecule SMILES: OCC1CN=C2OCC12
Rotational constants A, B, C (GHz): 3.11757, 1.30493, 1.0797
Dipole moment mu (Debye): 3.7408
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1130.9135
Zero-point vibrational energy (Hartree): 0.14896
Internal energy at 0 K (Hartree): -439.049359
Internal energy at 298.15 K (Hartree): -439.041377
Enthalpy at 298.15 K (Hartree): -439.040433
Free energy at 298.15 K (Hartree): -439.08204
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1727.689781759
Atomization energy at 298.15 K (kcal/mol): -1738.678719367
Atomization enthalpy at 298.15 K (kcal/mol): -1748.75463138
Atomization free energy at 298.15 K (kcal/mol): -1605.0638555061