Molecule SMILES: C1CC(=CCOC1)C#N
Rotational constants A, B, C (GHz): 3.29517, 1.1375, 0.88758
Dipole moment mu (Debye): 3.9932
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1276.9637
Zero-point vibrational energy (Hartree): 0.149367
Internal energy at 0 K (Hartree): -401.967848
Internal energy at 298.15 K (Hartree): -401.959611
Enthalpy at 298.15 K (Hartree): -401.958666
Free energy at 298.15 K (Hartree): -402.001429
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1813.216748423
Atomization energy at 298.15 K (kcal/mol): -1824.046298745
Atomization enthalpy at 298.15 K (kcal/mol): -1834.121583249
Atomization free energy at 298.15 K (kcal/mol): -1691.411603942