Molecule SMILES: O=C1C2OC3C2CCC13
Rotational constants A, B, C (GHz): 2.39633, 2.21663, 1.62646
Dipole moment mu (Debye): 3.3792
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 876.7635
Zero-point vibrational energy (Hartree): 0.138902
Internal energy at 0 K (Hartree): -421.825019
Internal energy at 298.15 K (Hartree): -421.818636
Enthalpy at 298.15 K (Hartree): -421.817692
Free energy at 298.15 K (Hartree): -421.855687
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1735.8612039571
Atomization energy at 298.15 K (kcal/mol): -1746.9656032211
Atomization enthalpy at 298.15 K (kcal/mol): -1756.4485192291
Atomization free energy at 298.15 K (kcal/mol): -1618.965689892