Molecule SMILES: CC1CC(=CC1O)C#N
Rotational constants A, B, C (GHz): 3.35578, 1.0546, 0.87482
Dipole moment mu (Debye): 3.1341
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1317.9163
Zero-point vibrational energy (Hartree): 0.148052
Internal energy at 0 K (Hartree): -401.981256
Internal energy at 298.15 K (Hartree): -401.972445
Enthalpy at 298.15 K (Hartree): -401.9715
Free energy at 298.15 K (Hartree): -402.014835
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1821.630389095
Atomization energy at 298.15 K (kcal/mol): -1832.0997492511
Atomization enthalpy at 298.15 K (kcal/mol): -1842.175033755
Atomization free energy at 298.15 K (kcal/mol): -1699.8239895961