Molecule SMILES: C1COC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.0736, 2.46244, 1.46665
Dipole moment mu (Debye): 5.8405
Isotropic polarizability alpha (Bohr^3): 51.62
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 786.6615
Zero-point vibrational energy (Hartree): 0.084514
Internal energy at 0 K (Hartree): -455.663971
Internal energy at 298.15 K (Hartree): -455.657446
Enthalpy at 298.15 K (Hartree): -455.656502
Free energy at 298.15 K (Hartree): -455.695114
Heat capacity at 298.15 K (cal/mol K): 23.323
Atomization energy at 0 K (kcal/mol): -1265.9837197751
Atomization energy at 298.15 K (kcal/mol): -1272.5543665141
Atomization enthalpy at 298.15 K (kcal/mol): -1279.072930006
Atomization free energy at 298.15 K (kcal/mol): -1184.7432670901