Molecule SMILES: OC12CC1C(=CC2)C#N
Rotational constants A, B, C (GHz): 3.92555, 1.12342, 0.99012
Dipole moment mu (Debye): 5.1988
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1176.417
Zero-point vibrational energy (Hartree): 0.12472
Internal energy at 0 K (Hartree): -400.760365
Internal energy at 298.15 K (Hartree): -400.752578
Enthalpy at 298.15 K (Hartree): -400.751634
Free energy at 298.15 K (Hartree): -400.792488
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1683.36191849
Atomization energy at 298.15 K (kcal/mol): -1692.6967423741
Atomization enthalpy at 298.15 K (kcal/mol): -1701.586662377
Atomization free energy at 298.15 K (kcal/mol): -1574.012827659