Molecule SMILES: CC1CN=COC1C#N
Rotational constants A, B, C (GHz): 2.12048, 1.74226, 1.2661
Dipole moment mu (Debye): 3.5805
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1046.6389
Zero-point vibrational energy (Hartree): 0.137145
Internal energy at 0 K (Hartree): -418.032934
Internal energy at 298.15 K (Hartree): -418.024682
Enthalpy at 298.15 K (Hartree): -418.023738
Free energy at 298.15 K (Hartree): -418.065871
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1705.4546278531
Atomization energy at 298.15 K (kcal/mol): -1715.385585287
Atomization enthalpy at 298.15 K (kcal/mol): -1724.868501295
Atomization free energy at 298.15 K (kcal/mol): -1589.622741543