Molecule SMILES: O=C(C#N)C1CC2NC12
Rotational constants A, B, C (GHz): 2.7249, 1.41783, 1.18327
Dipole moment mu (Debye): 5.4193
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1054.4144
Zero-point vibrational energy (Hartree): 0.11266
Internal energy at 0 K (Hartree): -416.771056
Internal energy at 298.15 K (Hartree): -416.763137
Enthalpy at 298.15 K (Hartree): -416.762192
Free energy at 298.15 K (Hartree): -416.804605
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1541.466445865
Atomization energy at 298.15 K (kcal/mol): -1549.829258308
Atomization enthalpy at 298.15 K (kcal/mol): -1558.125554797
Atomization free energy at 298.15 K (kcal/mol): -1439.389556835