Molecule SMILES: C1C(=O)OCO1
Rotational constants A, B, C (GHz): 8.01043, 3.70601, 2.64411
Dipole moment mu (Debye): 2.7134
Isotropic polarizability alpha (Bohr^3): 38.99
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 459.0271
Zero-point vibrational energy (Hartree): 0.074203
Internal energy at 0 K (Hartree): -342.335241
Internal energy at 298.15 K (Hartree): -342.330282
Enthalpy at 298.15 K (Hartree): -342.329338
Free energy at 298.15 K (Hartree): -342.36377
Heat capacity at 298.15 K (cal/mol K): 16.844
Atomization energy at 0 K (kcal/mol): -1004.074640864
Atomization energy at 298.15 K (kcal/mol): -1009.8502337
Atomization enthalpy at 298.15 K (kcal/mol): -1015.1840602
Atomization free energy at 298.15 K (kcal/mol): -939.704140135