Molecule SMILES: CNC1C(O)CC1C#N
Rotational constants A, B, C (GHz): 2.10639, 1.41174, 1.16246
Dipole moment mu (Debye): 3.6394
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1172.0671
Zero-point vibrational energy (Hartree): 0.159207
Internal energy at 0 K (Hartree): -419.19437
Internal energy at 298.15 K (Hartree): -419.184906
Enthalpy at 298.15 K (Hartree): -419.183962
Free energy at 298.15 K (Hartree): -419.228909
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1806.414550863
Atomization energy at 298.15 K (kcal/mol): -1817.362072877
Atomization enthalpy at 298.15 K (kcal/mol): -1828.030980895
Atomization free energy at 298.15 K (kcal/mol): -1678.216972199