Molecule SMILES: OC1CCC=CCC1O
Rotational constants A, B, C (GHz): 2.29079, 1.55352, 1.11979
Dipole moment mu (Debye): 2.4377
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1150.9554
Zero-point vibrational energy (Hartree): 0.184337
Internal energy at 0 K (Hartree): -424.236597
Internal energy at 298.15 K (Hartree): -424.227986
Enthalpy at 298.15 K (Hartree): -424.227042
Free energy at 298.15 K (Hartree): -424.269399
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1993.4448633311
Atomization energy at 298.15 K (kcal/mol): -2006.705383519
Atomization enthalpy at 298.15 K (kcal/mol): -2018.560283547
Atomization free energy at 298.15 K (kcal/mol): -1851.1465299281