Molecule SMILES: CC1CC(=CCO1)C#N
Rotational constants A, B, C (GHz): 3.20253, 1.12229, 0.85922
Dipole moment mu (Debye): 3.6623
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1316.018
Zero-point vibrational energy (Hartree): 0.148236
Internal energy at 0 K (Hartree): -401.98144
Internal energy at 298.15 K (Hartree): -401.972989
Enthalpy at 298.15 K (Hartree): -401.972044
Free energy at 298.15 K (Hartree): -402.014543
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1821.7458507511
Atomization energy at 298.15 K (kcal/mol): -1832.4411141471
Atomization enthalpy at 298.15 K (kcal/mol): -1842.516398651
Atomization free energy at 298.15 K (kcal/mol): -1699.6407569681