Molecule SMILES: C1COC(=O)CO1
Rotational constants A, B, C (GHz): 4.88769, 2.67785, 1.83994
Dipole moment mu (Debye): 3.6199
Isotropic polarizability alpha (Bohr^3): 50.34
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 655.8257
Zero-point vibrational energy (Hartree): 0.103073
Internal energy at 0 K (Hartree): -381.616196
Internal energy at 298.15 K (Hartree): -381.610192
Enthalpy at 298.15 K (Hartree): -381.609248
Free energy at 298.15 K (Hartree): -381.646271
Heat capacity at 298.15 K (cal/mol K): 21.652
Atomization energy at 0 K (kcal/mol): -1276.1857610971
Atomization energy at 298.15 K (kcal/mol): -1283.971892769
Atomization enthalpy at 298.15 K (kcal/mol): -1291.084079775
Atomization free energy at 298.15 K (kcal/mol): -1190.287309105