Molecule SMILES: CC1C2CC1(C#N)C2=O
Rotational constants A, B, C (GHz): 1.97765, 1.79939, 1.16744
Dipole moment mu (Debye): 5.1736
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1076.5248
Zero-point vibrational energy (Hartree): 0.124272
Internal energy at 0 K (Hartree): -400.730625
Internal energy at 298.15 K (Hartree): -400.722583
Enthalpy at 298.15 K (Hartree): -400.721639
Free energy at 298.15 K (Hartree): -400.76325
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1664.69980083
Atomization energy at 298.15 K (kcal/mol): -1673.8746099191
Atomization enthalpy at 298.15 K (kcal/mol): -1682.764529922
Atomization free energy at 298.15 K (kcal/mol): -1555.6657195171