Molecule SMILES: OC1CC2CN2C1C#N
Rotational constants A, B, C (GHz): 2.72304, 1.61056, 1.28048
Dipole moment mu (Debye): 3.6621
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1005.5698
Zero-point vibrational energy (Hartree): 0.137653
Internal energy at 0 K (Hartree): -417.997212
Internal energy at 298.15 K (Hartree): -417.989508
Enthalpy at 298.15 K (Hartree): -417.988564
Free energy at 298.15 K (Hartree): -418.02928
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1683.038751355
Atomization energy at 298.15 K (kcal/mol): -1693.313583721
Atomization enthalpy at 298.15 K (kcal/mol): -1702.796499729
Atomization free energy at 298.15 K (kcal/mol): -1566.661559724