Molecule SMILES: CC1C(CO)C1C#N
Rotational constants A, B, C (GHz): 2.32953, 1.92144, 1.34312
Dipole moment mu (Debye): 3.8377
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 974.1445
Zero-point vibrational energy (Hartree): 0.141713
Internal energy at 0 K (Hartree): -363.863541
Internal energy at 298.15 K (Hartree): -363.854866
Enthalpy at 298.15 K (Hartree): -363.853921
Free energy at 298.15 K (Hartree): -363.897008
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1651.6112181081
Atomization energy at 298.15 K (kcal/mol): -1661.2767392351
Atomization enthalpy at 298.15 K (kcal/mol): -1670.759655243
Atomization free energy at 298.15 K (kcal/mol): -1538.8616560061