Molecule SMILES: N=C1OCC(CC#N)=C1
Rotational constants A, B, C (GHz): 4.85173, 0.89385, 0.81633
Dipole moment mu (Debye): 2.8422
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1348.8937
Zero-point vibrational energy (Hartree): 0.113628
Internal energy at 0 K (Hartree): -416.845086
Internal energy at 298.15 K (Hartree): -416.837134
Enthalpy at 298.15 K (Hartree): -416.83619
Free energy at 298.15 K (Hartree): -416.878563
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1587.920937135
Atomization energy at 298.15 K (kcal/mol): -1596.263041781
Atomization enthalpy at 298.15 K (kcal/mol): -1604.559965779
Atomization free energy at 298.15 K (kcal/mol): -1485.798867457