Molecule SMILES: N=C1OC2CC12C#N
Rotational constants A, B, C (GHz): 3.48452, 2.01404, 1.44994
Dipole moment mu (Debye): 4.5081
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 815.8686
Zero-point vibrational energy (Hartree): 0.084188
Internal energy at 0 K (Hartree): -377.49835
Internal energy at 298.15 K (Hartree): -377.491866
Enthalpy at 298.15 K (Hartree): -377.490922
Free energy at 298.15 K (Hartree): -377.529092
Heat capacity at 298.15 K (cal/mol K): 24.109
Atomization energy at 0 K (kcal/mol): -1274.531647373
Atomization energy at 298.15 K (kcal/mol): -1281.12864949
Atomization enthalpy at 298.15 K (kcal/mol): -1287.647212982
Atomization free energy at 298.15 K (kcal/mol): -1193.191420757