Molecule SMILES: CN=CN1CCCC1=O
Rotational constants A, B, C (GHz): 3.23828, 1.06361, 0.82066
Dipole moment mu (Debye): 2.342
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1412.8875
Zero-point vibrational energy (Hartree): 0.160457
Internal energy at 0 K (Hartree): -419.265966
Internal energy at 298.15 K (Hartree): -419.257135
Enthalpy at 298.15 K (Hartree): -419.256191
Free energy at 298.15 K (Hartree): -419.299838
Heat capacity at 298.15 K (cal/mol K): 32.07
Atomization energy at 0 K (kcal/mol): -1851.341685227
Atomization energy at 298.15 K (kcal/mol): -1862.686420438
Atomization enthalpy at 298.15 K (kcal/mol): -1873.355328456
Atomization free energy at 298.15 K (kcal/mol): -1722.72555806