Molecule SMILES: OC1CC(CC#N)C1
Rotational constants A, B, C (GHz): 5.91545, 0.98256, 0.90514
Dipole moment mu (Debye): 4.8073
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1239.1982
Zero-point vibrational energy (Hartree): 0.142159
Internal energy at 0 K (Hartree): -363.866922
Internal energy at 298.15 K (Hartree): -363.858764
Enthalpy at 298.15 K (Hartree): -363.85782
Free energy at 298.15 K (Hartree): -363.900043
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1653.732826037
Atomization energy at 298.15 K (kcal/mol): -1663.7227693171
Atomization enthalpy at 298.15 K (kcal/mol): -1673.206312834
Atomization free energy at 298.15 K (kcal/mol): -1540.7661458211