Molecule SMILES: O=C1CC2(CN12)C1CN1
Rotational constants A, B, C (GHz): 3.87837, 1.13994, 1.02396
Dipole moment mu (Debye): 2.7631
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1170.4808
Zero-point vibrational energy (Hartree): 0.136397
Internal energy at 0 K (Hartree): -417.954569
Internal energy at 298.15 K (Hartree): -417.946771
Enthalpy at 298.15 K (Hartree): -417.945827
Free energy at 298.15 K (Hartree): -417.987567
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1656.279885068
Atomization energy at 298.15 K (kcal/mol): -1666.495731588
Atomization enthalpy at 298.15 K (kcal/mol): -1675.978647596
Atomization free energy at 298.15 K (kcal/mol): -1540.4862768071