Molecule SMILES: O=C1CCC=CC11CO1
Rotational constants A, B, C (GHz): 2.62164, 1.70112, 1.14768
Dipole moment mu (Debye): 3.7958
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1058.8788
Zero-point vibrational energy (Hartree): 0.136366
Internal energy at 0 K (Hartree): -421.836065
Internal energy at 298.15 K (Hartree): -421.828397
Enthalpy at 298.15 K (Hartree): -421.827453
Free energy at 298.15 K (Hartree): -421.868438
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1742.7926683711
Atomization energy at 298.15 K (kcal/mol): -1753.09071857
Atomization enthalpy at 298.15 K (kcal/mol): -1762.573634578
Atomization free energy at 298.15 K (kcal/mol): -1626.9670571511