Molecule SMILES: CC(O)C1CNC1C#N
Rotational constants A, B, C (GHz): 2.13488, 1.48357, 0.96317
Dipole moment mu (Debye): 5.9288
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1236.009
Zero-point vibrational energy (Hartree): 0.158877
Internal energy at 0 K (Hartree): -419.189965
Internal energy at 298.15 K (Hartree): -419.180511
Enthalpy at 298.15 K (Hartree): -419.179566
Free energy at 298.15 K (Hartree): -419.224499
Heat capacity at 298.15 K (cal/mol K): 34.489
Atomization energy at 0 K (kcal/mol): -1803.650373718
Atomization energy at 298.15 K (kcal/mol): -1814.604170822
Atomization enthalpy at 298.15 K (kcal/mol): -1825.272451331
Atomization free energy at 298.15 K (kcal/mol): -1675.449657509