Molecule SMILES: O=C1OC2COC3C2C13
Rotational constants A, B, C (GHz): 3.17051, 1.77991, 1.56926
Dipole moment mu (Debye): 4.8489
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 866.2083
Zero-point vibrational energy (Hartree): 0.115293
Internal energy at 0 K (Hartree): -457.789668
Internal energy at 298.15 K (Hartree): -457.783558
Enthalpy at 298.15 K (Hartree): -457.782614
Free energy at 298.15 K (Hartree): -457.820216
Heat capacity at 298.15 K (cal/mol K): 24.624
Atomization energy at 0 K (kcal/mol): -1577.3449004491
Atomization energy at 298.15 K (kcal/mol): -1586.8428766731
Atomization enthalpy at 298.15 K (kcal/mol): -1595.1398006711
Atomization free energy at 298.15 K (kcal/mol): -1473.489023404