Molecule SMILES: C1COC(O1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.20314, 1.25816, 1.07191
Dipole moment mu (Debye): 1.9475
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1117.241
Zero-point vibrational energy (Hartree): 0.111096
Internal energy at 0 K (Hartree): -494.900231
Internal energy at 298.15 K (Hartree): -494.891771
Enthalpy at 298.15 K (Hartree): -494.890827
Free energy at 298.15 K (Hartree): -494.934755
Heat capacity at 298.15 K (cal/mol K): 28.761
Atomization energy at 0 K (kcal/mol): -1510.0483252531
Atomization energy at 298.15 K (kcal/mol): -1518.071027818
Atomization enthalpy at 298.15 K (kcal/mol): -1526.367951816
Atomization free energy at 298.15 K (kcal/mol): -1408.4314003201