Molecule SMILES: CCNC1(CC1O)C#N
Rotational constants A, B, C (GHz): 1.86131, 1.30481, 0.89107
Dipole moment mu (Debye): 3.8044
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1365.6866
Zero-point vibrational energy (Hartree): 0.157962
Internal energy at 0 K (Hartree): -419.191041
Internal energy at 298.15 K (Hartree): -419.18123
Enthalpy at 298.15 K (Hartree): -419.180286
Free energy at 298.15 K (Hartree): -419.22606
Heat capacity at 298.15 K (cal/mol K): 35.767
Atomization energy at 0 K (kcal/mol): -1804.325573402
Atomization energy at 298.15 K (kcal/mol): -1815.0553497931
Atomization enthalpy at 298.15 K (kcal/mol): -1825.724257811
Atomization free energy at 298.15 K (kcal/mol): -1676.4291990581