Molecule SMILES: CC1(O)CNC1(C)C#N
Rotational constants A, B, C (GHz): 2.19517, 1.50853, 1.36074
Dipole moment mu (Debye): 3.8339
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1080.9088
Zero-point vibrational energy (Hartree): 0.15744
Internal energy at 0 K (Hartree): -419.203441
Internal energy at 298.15 K (Hartree): -419.193804
Enthalpy at 298.15 K (Hartree): -419.19286
Free energy at 298.15 K (Hartree): -419.237219
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -1812.106685002
Atomization energy at 298.15 K (kcal/mol): -1822.945647959
Atomization enthalpy at 298.15 K (kcal/mol): -1833.614555977
Atomization free energy at 298.15 K (kcal/mol): -1683.431571989