Molecule SMILES: C1CC1(C(=O)C#N)O
Rotational constants A, B, C (GHz): 3.72353, 1.71312, 1.29717
Dipole moment mu (Debye): 3.945
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 896.973
Zero-point vibrational energy (Hartree): 0.093465
Internal energy at 0 K (Hartree): -398.600221
Internal energy at 298.15 K (Hartree): -398.592382
Enthalpy at 298.15 K (Hartree): -398.591437
Free energy at 298.15 K (Hartree): -398.632737
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1350.384935293
Atomization energy at 298.15 K (kcal/mol): -1357.0202154591
Atomization enthalpy at 298.15 K (kcal/mol): -1364.131147447
Atomization free energy at 298.15 K (kcal/mol): -1263.5245120041