Molecule SMILES: OC12CC1C=CC2C#N
Rotational constants A, B, C (GHz): 2.45531, 1.64714, 1.25146
Dipole moment mu (Debye): 3.0525
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1018.0311
Zero-point vibrational energy (Hartree): 0.124743
Internal energy at 0 K (Hartree): -400.752197
Internal energy at 298.15 K (Hartree): -400.744479
Enthalpy at 298.15 K (Hartree): -400.743534
Free energy at 298.15 K (Hartree): -400.7843
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1678.2364249781
Atomization energy at 298.15 K (kcal/mol): -1687.6145469831
Atomization enthalpy at 298.15 K (kcal/mol): -1696.503839477
Atomization free energy at 298.15 K (kcal/mol): -1568.874783967