Molecule SMILES: Cc1c2c(co1)OCO2
Rotational constants A, B, C (GHz): 3.3515, 1.57164, 1.08733
Dipole moment mu (Debye): 0.9525
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1051.8403
Zero-point vibrational energy (Hartree): 0.113463
Internal energy at 0 K (Hartree): -457.765047
Internal energy at 298.15 K (Hartree): -457.757582
Enthalpy at 298.15 K (Hartree): -457.756637
Free energy at 298.15 K (Hartree): -457.79725
Heat capacity at 298.15 K (cal/mol K): 27.567
Atomization energy at 0 K (kcal/mol): -1561.8950013601
Atomization energy at 298.15 K (kcal/mol): -1570.542702889
Atomization enthalpy at 298.15 K (kcal/mol): -1578.838999378
Atomization free energy at 298.15 K (kcal/mol): -1459.07765171