Molecule SMILES: CC1CCN(C=O)C1=N
Rotational constants A, B, C (GHz): 2.81751, 1.36516, 1.03737
Dipole moment mu (Debye): 4.9276
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1183.2856
Zero-point vibrational energy (Hartree): 0.160971
Internal energy at 0 K (Hartree): -419.261633
Internal energy at 298.15 K (Hartree): -419.253007
Enthalpy at 298.15 K (Hartree): -419.252063
Free energy at 298.15 K (Hartree): -419.295056
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1848.6226887301
Atomization energy at 298.15 K (kcal/mol): -1860.0960632861
Atomization enthalpy at 298.15 K (kcal/mol): -1870.7649713041
Atomization free energy at 298.15 K (kcal/mol): -1719.724810022