Molecule SMILES: CC1CC(=O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.04328, 1.53316, 1.3285
Dipole moment mu (Debye): 3.7897
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1061.9634
Zero-point vibrational energy (Hartree): 0.121625
Internal energy at 0 K (Hartree): -437.899194
Internal energy at 298.15 K (Hartree): -437.88997
Enthalpy at 298.15 K (Hartree): -437.889026
Free energy at 298.15 K (Hartree): -437.933345
Heat capacity at 298.15 K (cal/mol K): 33.085
Atomization energy at 0 K (kcal/mol): -1633.8025126881
Atomization energy at 298.15 K (kcal/mol): -1642.23497863
Atomization enthalpy at 298.15 K (kcal/mol): -1651.1248986331
Atomization free energy at 298.15 K (kcal/mol): -1525.469986437