Molecule SMILES: OC12C3C1C1OC2OC31
Rotational constants A, B, C (GHz): 3.01715, 2.00298, 1.91829
Dipole moment mu (Debye): 2.1488
Isotropic polarizability alpha (Bohr^3): 61.21
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 787.4214
Zero-point vibrational energy (Hartree): 0.114669
Internal energy at 0 K (Hartree): -457.717695
Internal energy at 298.15 K (Hartree): -457.71191
Enthalpy at 298.15 K (Hartree): -457.710966
Free energy at 298.15 K (Hartree): -457.747517
Heat capacity at 298.15 K (cal/mol K): 24.873
Atomization energy at 0 K (kcal/mol): -1532.1811951921
Atomization energy at 298.15 K (kcal/mol): -1541.883111841
Atomization enthalpy at 298.15 K (kcal/mol): -1550.180035839
Atomization free energy at 298.15 K (kcal/mol): -1427.8697466131