Molecule SMILES: OC1CN=C(C1)OC=O
Rotational constants A, B, C (GHz): 4.59222, 0.86531, 0.80543
Dipole moment mu (Debye): 4.6224
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1393.5174
Zero-point vibrational energy (Hartree): 0.123548
Internal energy at 0 K (Hartree): -475.057219
Internal energy at 298.15 K (Hartree): -475.048618
Enthalpy at 298.15 K (Hartree): -475.047674
Free energy at 298.15 K (Hartree): -475.091886
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1596.28876965
Atomization energy at 298.15 K (kcal/mol): -1605.11154619
Atomization enthalpy at 298.15 K (kcal/mol): -1614.001466193
Atomization free energy at 298.15 K (kcal/mol): -1488.024014371