Molecule SMILES: O=C1C2C3C4OC2C1C34
Rotational constants A, B, C (GHz): 4.04565, 1.70473, 1.61595
Dipole moment mu (Debye): 2.1548
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 832.6523
Zero-point vibrational energy (Hartree): 0.11561
Internal energy at 0 K (Hartree): -420.614814
Internal energy at 298.15 K (Hartree): -420.609229
Enthalpy at 298.15 K (Hartree): -420.608285
Free energy at 298.15 K (Hartree): -420.64469
Heat capacity at 298.15 K (cal/mol K): 23.724
Atomization energy at 0 K (kcal/mol): -1604.2982945261
Atomization energy at 298.15 K (kcal/mol): -1614.126340484
Atomization enthalpy at 298.15 K (kcal/mol): -1622.423264482
Atomization free energy at 298.15 K (kcal/mol): -1500.276755105