Molecule SMILES: c1coc2c1CC(=O)O2
Rotational constants A, B, C (GHz): 4.98287, 1.34252, 1.06454
Dipole moment mu (Debye): 3.5798
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1022.9908
Zero-point vibrational energy (Hartree): 0.090822
Internal energy at 0 K (Hartree): -456.61287
Internal energy at 298.15 K (Hartree): -456.606452
Enthalpy at 298.15 K (Hartree): -456.605508
Free energy at 298.15 K (Hartree): -456.643826
Heat capacity at 298.15 K (cal/mol K): 24.802
Atomization energy at 0 K (kcal/mol): -1466.7451841811
Atomization energy at 298.15 K (kcal/mol): -1474.272782145
Atomization enthalpy at 298.15 K (kcal/mol): -1481.383714133
Atomization free energy at 298.15 K (kcal/mol): -1376.5162925801