Molecule SMILES: OCC1CN=COC1=O
Rotational constants A, B, C (GHz): 2.59991, 1.51748, 1.12111
Dipole moment mu (Debye): 2.149
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1070.5009
Zero-point vibrational energy (Hartree): 0.125053
Internal energy at 0 K (Hartree): -475.057982
Internal energy at 298.15 K (Hartree): -475.049879
Enthalpy at 298.15 K (Hartree): -475.048935
Free energy at 298.15 K (Hartree): -475.091274
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1596.767559017
Atomization energy at 298.15 K (kcal/mol): -1605.902835039
Atomization enthalpy at 298.15 K (kcal/mol): -1614.792755042
Atomization free energy at 298.15 K (kcal/mol): -1487.639978863