Molecule SMILES: C1CC(=CCC=C1)CO
Rotational constants A, B, C (GHz): 2.96841, 1.12062, 0.86231
Dipole moment mu (Debye): 1.5067
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1372.7281
Zero-point vibrational energy (Hartree): 0.183174
Internal energy at 0 K (Hartree): -387.093825
Internal energy at 298.15 K (Hartree): -387.084579
Enthalpy at 298.15 K (Hartree): -387.083635
Free energy at 298.15 K (Hartree): -387.129155
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -2040.530001146
Atomization energy at 298.15 K (kcal/mol): -2053.3926806281
Atomization enthalpy at 298.15 K (kcal/mol): -2065.247580656
Atomization free energy at 298.15 K (kcal/mol): -1900.074034167