Molecule SMILES: CC1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.56241, 2.08445, 1.35133
Dipole moment mu (Debye): 3.619
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 937.8222
Zero-point vibrational energy (Hartree): 0.142086
Internal energy at 0 K (Hartree): -363.871888
Internal energy at 298.15 K (Hartree): -363.863753
Enthalpy at 298.15 K (Hartree): -363.862808
Free energy at 298.15 K (Hartree): -363.904289
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1656.8490357311
Atomization energy at 298.15 K (kcal/mol): -1666.853411718
Atomization enthalpy at 298.15 K (kcal/mol): -1676.336327726
Atomization free energy at 298.15 K (kcal/mol): -1543.430549035