Molecule SMILES: CNC1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.12328, 1.41695, 1.09014
Dipole moment mu (Debye): 3.8978
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1197.5501
Zero-point vibrational energy (Hartree): 0.15933
Internal energy at 0 K (Hartree): -419.194947
Internal energy at 298.15 K (Hartree): -419.185651
Enthalpy at 298.15 K (Hartree): -419.184707
Free energy at 298.15 K (Hartree): -419.229117
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1806.7766235561
Atomization energy at 298.15 K (kcal/mol): -1817.8295670821
Atomization enthalpy at 298.15 K (kcal/mol): -1828.4984751
Atomization free energy at 298.15 K (kcal/mol): -1678.347494071