Molecule SMILES: O=CCC1C2C=CC1O2
Rotational constants A, B, C (GHz): 4.0181, 1.00285, 0.97546
Dipole moment mu (Debye): 2.3603
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1232.0667
Zero-point vibrational energy (Hartree): 0.135273
Internal energy at 0 K (Hartree): -421.777252
Internal energy at 298.15 K (Hartree): -421.769561
Enthalpy at 298.15 K (Hartree): -421.768617
Free energy at 298.15 K (Hartree): -421.810608
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1705.886981554
Atomization energy at 298.15 K (kcal/mol): -1716.1705990461
Atomization enthalpy at 298.15 K (kcal/mol): -1725.653515054
Atomization free energy at 298.15 K (kcal/mol): -1590.6782116811