Molecule SMILES: CN=C1OCC(C=O)=C1
Rotational constants A, B, C (GHz): 6.22818, 0.85666, 0.76018
Dipole moment mu (Debye): 0.6907
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1437.9779
Zero-point vibrational energy (Hartree): 0.123366
Internal energy at 0 K (Hartree): -437.916317
Internal energy at 298.15 K (Hartree): -437.907582
Enthalpy at 298.15 K (Hartree): -437.906638
Free energy at 298.15 K (Hartree): -437.951578
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1644.547349295
Atomization energy at 298.15 K (kcal/mol): -1653.286667138
Atomization enthalpy at 298.15 K (kcal/mol): -1662.176587141
Atomization free energy at 298.15 K (kcal/mol): -1536.911358034