Molecule SMILES: CCN=CN1CCC1=O
Rotational constants A, B, C (GHz): 3.81192, 0.85927, 0.71374
Dipole moment mu (Debye): 4.6054
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1597.3707
Zero-point vibrational energy (Hartree): 0.158497
Internal energy at 0 K (Hartree): -419.228897
Internal energy at 298.15 K (Hartree): -419.219557
Enthalpy at 298.15 K (Hartree): -419.218612
Free energy at 298.15 K (Hartree): -419.263927
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1828.080554106
Atomization energy at 298.15 K (kcal/mol): -1839.105887236
Atomization enthalpy at 298.15 K (kcal/mol): -1849.774167745
Atomization free energy at 298.15 K (kcal/mol): -1700.191082361