Molecule SMILES: CC(O)C1CC(N1)C#N
Rotational constants A, B, C (GHz): 4.42445, 0.86137, 0.83968
Dipole moment mu (Debye): 6.525
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1419.7048
Zero-point vibrational energy (Hartree): 0.158891
Internal energy at 0 K (Hartree): -419.197072
Internal energy at 298.15 K (Hartree): -419.187617
Enthalpy at 298.15 K (Hartree): -419.186672
Free energy at 298.15 K (Hartree): -419.231652
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1808.1100801811
Atomization energy at 298.15 K (kcal/mol): -1819.0632497761
Atomization enthalpy at 298.15 K (kcal/mol): -1829.731530285
Atomization free energy at 298.15 K (kcal/mol): -1679.938229386