Molecule SMILES: C1COC(=O)CN=CO1
Rotational constants A, B, C (GHz): 2.64334, 1.63186, 1.11669
Dipole moment mu (Debye): 4.5167
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1047.8651
Zero-point vibrational energy (Hartree): 0.125233
Internal energy at 0 K (Hartree): -475.03536
Internal energy at 298.15 K (Hartree): -475.027641
Enthalpy at 298.15 K (Hartree): -475.026697
Free energy at 298.15 K (Hartree): -475.067917
Heat capacity at 298.15 K (cal/mol K): 28.634
Atomization energy at 0 K (kcal/mol): -1582.5720504191
Atomization energy at 298.15 K (kcal/mol): -1591.948289897
Atomization enthalpy at 298.15 K (kcal/mol): -1600.8382099
Atomization free energy at 298.15 K (kcal/mol): -1472.98325115