Molecule SMILES: O=C1CC=CC2CC2O1
Rotational constants A, B, C (GHz): 2.74033, 1.64685, 1.20725
Dipole moment mu (Debye): 4.1703
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1030.7201
Zero-point vibrational energy (Hartree): 0.137345
Internal energy at 0 K (Hartree): -421.837411
Internal energy at 298.15 K (Hartree): -421.829949
Enthalpy at 298.15 K (Hartree): -421.829005
Free energy at 298.15 K (Hartree): -421.869517
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1743.637295485
Atomization energy at 298.15 K (kcal/mol): -1754.0646125381
Atomization enthalpy at 298.15 K (kcal/mol): -1763.547528546
Atomization free energy at 298.15 K (kcal/mol): -1627.6441393621