Molecule SMILES: OC12CC1(C=CC2)C#N
Rotational constants A, B, C (GHz): 2.61534, 1.64311, 1.24632
Dipole moment mu (Debye): 3.9512
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1013.3575
Zero-point vibrational energy (Hartree): 0.12418
Internal energy at 0 K (Hartree): -400.757008
Internal energy at 298.15 K (Hartree): -400.749016
Enthalpy at 298.15 K (Hartree): -400.748072
Free energy at 298.15 K (Hartree): -400.789403
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1681.2553707771
Atomization energy at 298.15 K (kcal/mol): -1690.461555316
Atomization enthalpy at 298.15 K (kcal/mol): -1699.351475319
Atomization free energy at 298.15 K (kcal/mol): -1572.0769623941