Molecule SMILES: O=CN1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 5.2325, 0.90428, 0.81863
Dipole moment mu (Debye): 2.3603
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1324.9472
Zero-point vibrational energy (Hartree): 0.113746
Internal energy at 0 K (Hartree): -416.850986
Internal energy at 298.15 K (Hartree): -416.842931
Enthalpy at 298.15 K (Hartree): -416.841987
Free energy at 298.15 K (Hartree): -416.884742
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1591.623240235
Atomization energy at 298.15 K (kcal/mol): -1599.900711454
Atomization enthalpy at 298.15 K (kcal/mol): -1608.197635452
Atomization free energy at 298.15 K (kcal/mol): -1489.676245568