Molecule SMILES: CN=C1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.96831, 1.07273, 0.9338
Dipole moment mu (Debye): 3.005
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1240.3645
Zero-point vibrational energy (Hartree): 0.111661
Internal energy at 0 K (Hartree): -416.781019
Internal energy at 298.15 K (Hartree): -416.772756
Enthalpy at 298.15 K (Hartree): -416.771812
Free energy at 298.15 K (Hartree): -416.814396
Heat capacity at 298.15 K (cal/mol K): 29.739
Atomization energy at 0 K (kcal/mol): -1547.7183180321
Atomization energy at 298.15 K (kcal/mol): -1555.865267379
Atomization enthalpy at 298.15 K (kcal/mol): -1564.162191377
Atomization free energy at 298.15 K (kcal/mol): -1445.533497454