Molecule SMILES: C1COC(=O)OCO1
Rotational constants A, B, C (GHz): 3.53073, 2.15587, 1.59464
Dipole moment mu (Debye): 5.0155
Isotropic polarizability alpha (Bohr^3): 53.91
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 787.7183
Zero-point vibrational energy (Hartree): 0.108458
Internal energy at 0 K (Hartree): -456.837307
Internal energy at 298.15 K (Hartree): -456.830542
Enthalpy at 298.15 K (Hartree): -456.829598
Free energy at 298.15 K (Hartree): -456.868933
Heat capacity at 298.15 K (cal/mol K): 24.299
Atomization energy at 0 K (kcal/mol): -1374.4109998851
Atomization energy at 298.15 K (kcal/mol): -1382.6081499521
Atomization enthalpy at 298.15 K (kcal/mol): -1390.312705454
Atomization free energy at 298.15 K (kcal/mol): -1280.1026722751