Molecule SMILES: OC1CC2C1N2CC#N
Rotational constants A, B, C (GHz): 4.76263, 0.89689, 0.88546
Dipole moment mu (Debye): 3.5832
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1316.7997
Zero-point vibrational energy (Hartree): 0.135656
Internal energy at 0 K (Hartree): -417.955545
Internal energy at 298.15 K (Hartree): -417.947209
Enthalpy at 298.15 K (Hartree): -417.946265
Free energy at 298.15 K (Hartree): -417.989198
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1656.892333852
Atomization energy at 298.15 K (kcal/mol): -1666.7705805301
Atomization enthalpy at 298.15 K (kcal/mol): -1676.253496538
Atomization free energy at 298.15 K (kcal/mol): -1541.5097439861