Molecule SMILES: O=C1OC23COC2C1C3
Rotational constants A, B, C (GHz): 3.25621, 1.70846, 1.52383
Dipole moment mu (Debye): 4.9215
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 884.6502
Zero-point vibrational energy (Hartree): 0.113368
Internal energy at 0 K (Hartree): -457.678539
Internal energy at 298.15 K (Hartree): -457.672255
Enthalpy at 298.15 K (Hartree): -457.67131
Free energy at 298.15 K (Hartree): -457.709027
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1507.6104527881
Atomization energy at 298.15 K (kcal/mol): -1516.9992424461
Atomization enthalpy at 298.15 K (kcal/mol): -1525.295538935
Atomization free energy at 298.15 K (kcal/mol): -1403.7169252031