Molecule SMILES: O=CNC1CCC1C#N
Rotational constants A, B, C (GHz): 2.59197, 1.16222, 0.9164
Dipole moment mu (Debye): 2.5696
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1272.7651
Zero-point vibrational energy (Hartree): 0.136846
Internal energy at 0 K (Hartree): -418.039857
Internal energy at 298.15 K (Hartree): -418.031192
Enthalpy at 298.15 K (Hartree): -418.030248
Free energy at 298.15 K (Hartree): -418.074296
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1709.79887266
Atomization energy at 298.15 K (kcal/mol): -1719.470668877
Atomization enthalpy at 298.15 K (kcal/mol): -1728.953584885
Atomization free energy at 298.15 K (kcal/mol): -1594.9095048681