Molecule SMILES: OC1C2OC3C2C13C=O
Rotational constants A, B, C (GHz): 2.9992, 1.55298, 1.23514
Dipole moment mu (Debye): 1.9513
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 986.6603
Zero-point vibrational energy (Hartree): 0.111694
Internal energy at 0 K (Hartree): -457.700398
Internal energy at 298.15 K (Hartree): -457.693017
Enthalpy at 298.15 K (Hartree): -457.692073
Free energy at 298.15 K (Hartree): -457.732509
Heat capacity at 298.15 K (cal/mol K): 27.943
Atomization energy at 0 K (kcal/mol): -1521.3271720191
Atomization energy at 298.15 K (kcal/mol): -1530.027584304
Atomization enthalpy at 298.15 K (kcal/mol): -1538.324508302
Atomization free energy at 298.15 K (kcal/mol): -1418.452091541