Molecule SMILES: OC1C2C=CC1C2C#N
Rotational constants A, B, C (GHz): 3.15964, 1.39813, 1.1929
Dipole moment mu (Debye): 4.6894
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1037.8762
Zero-point vibrational energy (Hartree): 0.125857
Internal energy at 0 K (Hartree): -400.726494
Internal energy at 298.15 K (Hartree): -400.719353
Enthalpy at 298.15 K (Hartree): -400.718409
Free energy at 298.15 K (Hartree): -400.757902
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1662.1075611511
Atomization energy at 298.15 K (kcal/mol): -1671.8477558491
Atomization enthalpy at 298.15 K (kcal/mol): -1680.737675852
Atomization free energy at 298.15 K (kcal/mol): -1552.309801385