Molecule SMILES: O=CC1C2CNC12C#N
Rotational constants A, B, C (GHz): 2.55919, 1.30868, 1.01346
Dipole moment mu (Debye): 4.4372
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1153.4131
Zero-point vibrational energy (Hartree): 0.112621
Internal energy at 0 K (Hartree): -416.77239
Internal energy at 298.15 K (Hartree): -416.764398
Enthalpy at 298.15 K (Hartree): -416.763454
Free energy at 298.15 K (Hartree): -416.805428
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -1542.303542871
Atomization energy at 298.15 K (kcal/mol): -1550.620547157
Atomization enthalpy at 298.15 K (kcal/mol): -1558.917471155
Atomization free energy at 298.15 K (kcal/mol): -1439.9059967421