Molecule SMILES: OC1CC2CC1C2C#N
Rotational constants A, B, C (GHz): 3.24161, 1.27768, 1.12912
Dipole moment mu (Debye): 5.3572
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1111.7974
Zero-point vibrational energy (Hartree): 0.149928
Internal energy at 0 K (Hartree): -401.952037
Internal energy at 298.15 K (Hartree): -401.944435
Enthalpy at 298.15 K (Hartree): -401.943491
Free energy at 298.15 K (Hartree): -401.983982
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1803.2952036241
Atomization energy at 298.15 K (kcal/mol): -1814.523222161
Atomization enthalpy at 298.15 K (kcal/mol): -1824.599134174
Atomization free energy at 298.15 K (kcal/mol): -1680.4634544191