Molecule SMILES: O=C(C#N)C12CN1CC2
Rotational constants A, B, C (GHz): 3.11498, 1.37979, 1.06918
Dipole moment mu (Debye): 4.7732
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1092.9736
Zero-point vibrational energy (Hartree): 0.112471
Internal energy at 0 K (Hartree): -416.777973
Internal energy at 298.15 K (Hartree): -416.770024
Enthalpy at 298.15 K (Hartree): -416.76908
Free energy at 298.15 K (Hartree): -416.81103
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1545.806925618
Atomization energy at 298.15 K (kcal/mol): -1554.150912791
Atomization enthalpy at 298.15 K (kcal/mol): -1562.447836789
Atomization free energy at 298.15 K (kcal/mol): -1443.42130216