Molecule SMILES: C1CCN=C(C(=O)C1)N
Rotational constants A, B, C (GHz): 2.34834, 1.58701, 1.04502
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1164.6055
Zero-point vibrational energy (Hartree): 0.161367
Internal energy at 0 K (Hartree): -419.242106
Internal energy at 298.15 K (Hartree): -419.233612
Enthalpy at 298.15 K (Hartree): -419.232667
Free energy at 298.15 K (Hartree): -419.275495
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1836.369320487
Atomization energy at 298.15 K (kcal/mol): -1847.925526231
Atomization enthalpy at 298.15 K (kcal/mol): -1858.59380674
Atomization free energy at 298.15 K (kcal/mol): -1707.450106473