Molecule SMILES: OC(CC#N)C1CC1
Rotational constants A, B, C (GHz): 5.8893, 1.04738, 0.98253
Dipole moment mu (Debye): 4.7882
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1183.8963
Zero-point vibrational energy (Hartree): 0.141552
Internal energy at 0 K (Hartree): -363.860748
Internal energy at 298.15 K (Hartree): -363.852287
Enthalpy at 298.15 K (Hartree): -363.851343
Free energy at 298.15 K (Hartree): -363.894112
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1649.858585471
Atomization energy at 298.15 K (kcal/mol): -1659.658393524
Atomization enthalpy at 298.15 K (kcal/mol): -1669.141937041
Atomization free energy at 298.15 K (kcal/mol): -1537.044389942