Molecule SMILES: CC1(O)CC1C(N)C#N
Rotational constants A, B, C (GHz): 2.5454, 1.19231, 0.95262
Dipole moment mu (Debye): 1.6265
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1274.5591
Zero-point vibrational energy (Hartree): 0.157867
Internal energy at 0 K (Hartree): -419.195628
Internal energy at 298.15 K (Hartree): -419.185722
Enthalpy at 298.15 K (Hartree): -419.184778
Free energy at 298.15 K (Hartree): -419.230305
Heat capacity at 298.15 K (cal/mol K): 36.725
Atomization energy at 0 K (kcal/mol): -1807.2039571851
Atomization energy at 298.15 K (kcal/mol): -1817.8741202211
Atomization enthalpy at 298.15 K (kcal/mol): -1828.543028239
Atomization free energy at 298.15 K (kcal/mol): -1679.092974763