Molecule SMILES: OC1(CC1C1CN1)C#N
Rotational constants A, B, C (GHz): 3.35725, 0.95109, 0.92737
Dipole moment mu (Debye): 2.2268
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1318.2213
Zero-point vibrational energy (Hartree): 0.135505
Internal energy at 0 K (Hartree): -417.966766
Internal energy at 298.15 K (Hartree): -417.957986
Enthalpy at 298.15 K (Hartree): -417.957042
Free energy at 298.15 K (Hartree): -418.000671
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1663.9336123411
Atomization energy at 298.15 K (kcal/mol): -1673.533245023
Atomization enthalpy at 298.15 K (kcal/mol): -1683.016161031
Atomization free energy at 298.15 K (kcal/mol): -1548.7091547431