Molecule SMILES: CNC1CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.42678, 1.20094, 1.03106
Dipole moment mu (Debye): 4.1647
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1260.9067
Zero-point vibrational energy (Hartree): 0.158523
Internal energy at 0 K (Hartree): -419.193679
Internal energy at 298.15 K (Hartree): -419.184112
Enthalpy at 298.15 K (Hartree): -419.183168
Free energy at 298.15 K (Hartree): -419.228015
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -1805.980942144
Atomization energy at 298.15 K (kcal/mol): -1816.8638307311
Atomization enthalpy at 298.15 K (kcal/mol): -1827.532738749
Atomization free energy at 298.15 K (kcal/mol): -1677.6559791531