Molecule SMILES: OC1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.97904, 2.27934, 1.50197
Dipole moment mu (Debye): 2.7368
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 844.4634
Zero-point vibrational energy (Hartree): 0.130584
Internal energy at 0 K (Hartree): -383.722744
Internal energy at 298.15 K (Hartree): -383.715577
Enthalpy at 298.15 K (Hartree): -383.714632
Free energy at 298.15 K (Hartree): -383.754567
Heat capacity at 298.15 K (cal/mol K): 27.433
Atomization energy at 0 K (kcal/mol): -1575.53077193
Atomization energy at 298.15 K (kcal/mol): -1585.2540238851
Atomization enthalpy at 298.15 K (kcal/mol): -1594.143943888
Atomization free energy at 298.15 K (kcal/mol): -1468.487149165