Molecule SMILES: NC(=O)C1CCN=CO1
Rotational constants A, B, C (GHz): 3.52521, 1.21428, 0.95355
Dipole moment mu (Debye): 2.1164
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1189.9651
Zero-point vibrational energy (Hartree): 0.137666
Internal energy at 0 K (Hartree): -455.194428
Internal energy at 298.15 K (Hartree): -455.186111
Enthalpy at 298.15 K (Hartree): -455.185167
Free energy at 298.15 K (Hartree): -455.228019
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1670.1177135361
Atomization energy at 298.15 K (kcal/mol): -1680.007255376
Atomization enthalpy at 298.15 K (kcal/mol): -1689.490171384
Atomization free energy at 298.15 K (kcal/mol): -1554.44019444