Molecule SMILES: c1c[nH]c2c1OCO2
Rotational constants A, B, C (GHz): 5.05115, 2.17184, 1.54283
Dipole moment mu (Debye): 1.9521
Isotropic polarizability alpha (Bohr^3): 59.51
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 755.5589
Zero-point vibrational energy (Hartree): 0.097938
Internal energy at 0 K (Hartree): -398.591428
Internal energy at 298.15 K (Hartree): -398.585338
Enthalpy at 298.15 K (Hartree): -398.584394
Free energy at 298.15 K (Hartree): -398.621443
Heat capacity at 298.15 K (cal/mol K): 23.398
Atomization energy at 0 K (kcal/mol): -1344.8672486561
Atomization energy at 298.15 K (kcal/mol): -1352.600042063
Atomization enthalpy at 298.15 K (kcal/mol): -1359.71160156
Atomization free energy at 298.15 K (kcal/mol): -1256.4374253581