Molecule SMILES: O=CNC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 4.77459, 0.86711, 0.79625
Dipole moment mu (Debye): 3.1885
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1383.6025
Zero-point vibrational energy (Hartree): 0.124817
Internal energy at 0 K (Hartree): -437.944098
Internal energy at 298.15 K (Hartree): -437.935865
Enthalpy at 298.15 K (Hartree): -437.934921
Free energy at 298.15 K (Hartree): -437.978407
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1661.980176824
Atomization energy at 298.15 K (kcal/mol): -1671.034504185
Atomization enthalpy at 298.15 K (kcal/mol): -1679.924424188
Atomization free energy at 298.15 K (kcal/mol): -1553.746796995