Molecule SMILES: CC1C(O)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.60868, 1.2376, 1.12864
Dipole moment mu (Debye): 4.3284
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1189.1046
Zero-point vibrational energy (Hartree): 0.169587
Internal energy at 0 K (Hartree): -403.159867
Internal energy at 298.15 K (Hartree): -403.150166
Enthalpy at 298.15 K (Hartree): -403.149222
Free energy at 298.15 K (Hartree): -403.193818
Heat capacity at 298.15 K (cal/mol K): 36.372
Atomization energy at 0 K (kcal/mol): -1933.3677791801
Atomization energy at 298.15 K (kcal/mol): -1945.0557618141
Atomization enthalpy at 298.15 K (kcal/mol): -1956.317665837
Atomization free energy at 298.15 K (kcal/mol): -1798.4238512571