Molecule SMILES: CNC1(CC1)C(O)C#N
Rotational constants A, B, C (GHz): 2.00456, 1.37478, 1.24421
Dipole moment mu (Debye): 2.8593
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1159.6937
Zero-point vibrational energy (Hartree): 0.157857
Internal energy at 0 K (Hartree): -419.184767
Internal energy at 298.15 K (Hartree): -419.174879
Enthalpy at 298.15 K (Hartree): -419.173935
Free energy at 298.15 K (Hartree): -419.219741
Heat capacity at 298.15 K (cal/mol K): 36.017
Atomization energy at 0 K (kcal/mol): -1800.3885819361
Atomization energy at 298.15 K (kcal/mol): -1811.070040134
Atomization enthalpy at 298.15 K (kcal/mol): -1821.738948152
Atomization free energy at 298.15 K (kcal/mol): -1672.463969687