Molecule SMILES: CCN1CC=CNC1=O
Rotational constants A, B, C (GHz): 2.68555, 1.46534, 1.02803
Dipole moment mu (Debye): 2.9495
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1182.5831
Zero-point vibrational energy (Hartree): 0.160841
Internal energy at 0 K (Hartree): -419.265081
Internal energy at 298.15 K (Hartree): -419.256031
Enthalpy at 298.15 K (Hartree): -419.255086
Free energy at 298.15 K (Hartree): -419.300109
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1850.786339762
Atomization energy at 298.15 K (kcal/mol): -1861.9936505021
Atomization enthalpy at 298.15 K (kcal/mol): -1872.661931011
Atomization free energy at 298.15 K (kcal/mol): -1722.8956129991