Molecule SMILES: CC1C(C)C1(C=O)C#N
Rotational constants A, B, C (GHz): 2.13241, 1.33227, 1.21098
Dipole moment mu (Debye): 3.1663
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1161.2047
Zero-point vibrational energy (Hartree): 0.145434
Internal energy at 0 K (Hartree): -401.96962
Internal energy at 298.15 K (Hartree): -401.959974
Enthalpy at 298.15 K (Hartree): -401.95903
Free energy at 298.15 K (Hartree): -402.003683
Heat capacity at 298.15 K (cal/mol K): 34.784
Atomization energy at 0 K (kcal/mol): -1814.3286943711
Atomization energy at 298.15 K (kcal/mol): -1824.2740845121
Atomization enthalpy at 298.15 K (kcal/mol): -1834.349996525
Atomization free energy at 298.15 K (kcal/mol): -1692.8260092281