Molecule SMILES: C1CC1(CC#N)O
Rotational constants A, B, C (GHz): 5.41407, 1.79584, 1.66637
Dipole moment mu (Debye): 3.0985
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 769.514
Zero-point vibrational energy (Hartree): 0.112668
Internal energy at 0 K (Hartree): -324.575851
Internal energy at 298.15 K (Hartree): -324.568737
Enthalpy at 298.15 K (Hartree): -324.567792
Free energy at 298.15 K (Hartree): -324.606985
Heat capacity at 298.15 K (cal/mol K): 26.059
Atomization energy at 0 K (kcal/mol): -1375.27382476
Atomization energy at 298.15 K (kcal/mol): -1383.252601695
Atomization enthalpy at 298.15 K (kcal/mol): -1390.957157197
Atomization free energy at 298.15 K (kcal/mol): -1283.558364338