Molecule SMILES: O=CC1CC=CCCO1
Rotational constants A, B, C (GHz): 3.15594, 1.18794, 0.90295
Dipole moment mu (Debye): 2.8166
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1272.6608
Zero-point vibrational energy (Hartree): 0.159105
Internal energy at 0 K (Hartree): -423.03585
Internal energy at 298.15 K (Hartree): -423.027313
Enthalpy at 298.15 K (Hartree): -423.026369
Free energy at 298.15 K (Hartree): -423.069536
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1867.8169340221
Atomization energy at 298.15 K (kcal/mol): -1879.3467843881
Atomization enthalpy at 298.15 K (kcal/mol): -1890.015692406
Atomization free energy at 298.15 K (kcal/mol): -1739.4442803471