Molecule SMILES: CCOC(=O)C=O
Rotational constants A, B, C (GHz): 4.91691, 1.67289, 1.26797
Dipole moment mu (Debye): 1.9397
Isotropic polarizability alpha (Bohr^3): 52.13
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 899.3761
Zero-point vibrational energy (Hartree): 0.099196
Internal energy at 0 K (Hartree): -381.624797
Internal energy at 298.15 K (Hartree): -381.616995
Enthalpy at 298.15 K (Hartree): -381.61605
Free energy at 298.15 K (Hartree): -381.658026
Heat capacity at 298.15 K (cal/mol K): 25.381
Atomization energy at 0 K (kcal/mol): -1281.5829660061
Atomization energy at 298.15 K (kcal/mol): -1288.240836496
Atomization enthalpy at 298.15 K (kcal/mol): -1295.352395993
Atomization free energy at 298.15 K (kcal/mol): -1197.6636774