Molecule SMILES: OC1CN2CC2C1C#N
Rotational constants A, B, C (GHz): 2.7796, 1.54641, 1.25729
Dipole moment mu (Debye): 2.4176
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1017.9339
Zero-point vibrational energy (Hartree): 0.137842
Internal energy at 0 K (Hartree): -417.998031
Internal energy at 298.15 K (Hartree): -417.990335
Enthalpy at 298.15 K (Hartree): -417.989391
Free energy at 298.15 K (Hartree): -418.030129
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1683.5526812261
Atomization energy at 298.15 K (kcal/mol): -1693.8325336641
Atomization enthalpy at 298.15 K (kcal/mol): -1703.315449672
Atomization free energy at 298.15 K (kcal/mol): -1567.194314865