Molecule SMILES: CN=C1OCC1OC=O
Rotational constants A, B, C (GHz): 2.56734, 1.13493, 0.8292
Dipole moment mu (Debye): 3.7591
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1345.9178
Zero-point vibrational energy (Hartree): 0.122338
Internal energy at 0 K (Hartree): -475.025849
Internal energy at 298.15 K (Hartree): -475.0166
Enthalpy at 298.15 K (Hartree): -475.015656
Free energy at 298.15 K (Hartree): -475.061522
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1576.60381232
Atomization energy at 298.15 K (kcal/mol): -1585.019963028
Atomization enthalpy at 298.15 K (kcal/mol): -1593.909883031
Atomization free energy at 298.15 K (kcal/mol): -1468.9703310951