Molecule SMILES: C1CNC(=O)C=C1
Rotational constants A, B, C (GHz): 5.0588, 2.61575, 1.79821
Dipole moment mu (Debye): 4.175
Isotropic polarizability alpha (Bohr^3): 59.88
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 680.8172
Zero-point vibrational energy (Hartree): 0.11637
Internal energy at 0 K (Hartree): -324.625415
Internal energy at 298.15 K (Hartree): -324.619449
Enthalpy at 298.15 K (Hartree): -324.618505
Free energy at 298.15 K (Hartree): -324.655101
Heat capacity at 298.15 K (cal/mol K): 22.623
Atomization energy at 0 K (kcal/mol): -1406.375680836
Atomization energy at 298.15 K (kcal/mol): -1415.074838103
Atomization enthalpy at 298.15 K (kcal/mol): -1422.780021114
Atomization free energy at 298.15 K (kcal/mol): -1313.751587382