Molecule SMILES: O=C1CC2(CNC12)C#N
Rotational constants A, B, C (GHz): 2.78136, 1.43217, 1.12366
Dipole moment mu (Debye): 2.9534
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1062.7349
Zero-point vibrational energy (Hartree): 0.112892
Internal energy at 0 K (Hartree): -416.791183
Internal energy at 298.15 K (Hartree): -416.783499
Enthalpy at 298.15 K (Hartree): -416.782555
Free energy at 298.15 K (Hartree): -416.823654
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1554.096319508
Atomization energy at 298.15 K (kcal/mol): -1562.606596566
Atomization enthalpy at 298.15 K (kcal/mol): -1570.903520564
Atomization free energy at 298.15 K (kcal/mol): -1451.342975776