Molecule SMILES: OCC1=CC(CC1)C#N
Rotational constants A, B, C (GHz): 3.10862, 0.98022, 0.78445
Dipole moment mu (Debye): 5.6929
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1425.4827
Zero-point vibrational energy (Hartree): 0.147973
Internal energy at 0 K (Hartree): -401.973063
Internal energy at 298.15 K (Hartree): -401.96408
Enthalpy at 298.15 K (Hartree): -401.963136
Free energy at 298.15 K (Hartree): -402.007371
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1816.4892078581
Atomization energy at 298.15 K (kcal/mol): -1826.8506364661
Atomization enthalpy at 298.15 K (kcal/mol): -1836.926548479
Atomization free energy at 298.15 K (kcal/mol): -1695.14026242