Molecule SMILES: CC(O)CN1CC1C#N
Rotational constants A, B, C (GHz): 2.46194, 1.28263, 1.04338
Dipole moment mu (Debye): 2.6679
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1219.872
Zero-point vibrational energy (Hartree): 0.158216
Internal energy at 0 K (Hartree): -419.183533
Internal energy at 298.15 K (Hartree): -419.174089
Enthalpy at 298.15 K (Hartree): -419.173145
Free energy at 298.15 K (Hartree): -419.217752
Heat capacity at 298.15 K (cal/mol K): 34.883
Atomization energy at 0 K (kcal/mol): -1799.6142358301
Atomization energy at 298.15 K (kcal/mol): -1810.574308024
Atomization enthalpy at 298.15 K (kcal/mol): -1821.243216042
Atomization free energy at 298.15 K (kcal/mol): -1671.2158542861