Molecule SMILES: NC1CN=COC1=O
Rotational constants A, B, C (GHz): 3.17863, 2.29446, 1.39948
Dipole moment mu (Debye): 0.8572
Isotropic polarizability alpha (Bohr^3): 57.97
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 831.0703
Zero-point vibrational energy (Hartree): 0.10888
Internal energy at 0 K (Hartree): -415.893273
Internal energy at 298.15 K (Hartree): -415.886181
Enthalpy at 298.15 K (Hartree): -415.885237
Free energy at 298.15 K (Hartree): -415.924737
Heat capacity at 298.15 K (cal/mol K): 25.842
Atomization energy at 0 K (kcal/mol): -1385.330911503
Atomization energy at 298.15 K (kcal/mol): -1393.322866127
Atomization enthalpy at 298.15 K (kcal/mol): -1401.027421629
Atomization free energy at 298.15 K (kcal/mol): -1290.816760941