Molecule SMILES: CN=C1C(=O)CC=CN1
Rotational constants A, B, C (GHz): 2.57802, 1.52987, 0.9716
Dipole moment mu (Debye): 4.8571
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1185.4684
Zero-point vibrational energy (Hartree): 0.135871
Internal energy at 0 K (Hartree): -418.035404
Internal energy at 298.15 K (Hartree): -418.026715
Enthalpy at 298.15 K (Hartree): -418.025771
Free energy at 298.15 K (Hartree): -418.070136
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1707.004575083
Atomization energy at 298.15 K (kcal/mol): -1716.6613110841
Atomization enthalpy at 298.15 K (kcal/mol): -1726.144227092
Atomization free energy at 298.15 K (kcal/mol): -1592.299067428