Molecule SMILES: Cc1c(oc(=O)o1)CO
Rotational constants A, B, C (GHz): 3.12747, 1.23086, 0.90452
Dipole moment mu (Debye): 4.0647
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1214.9887
Zero-point vibrational energy (Hartree): 0.111587
Internal energy at 0 K (Hartree): -494.952172
Internal energy at 298.15 K (Hartree): -494.9437
Enthalpy at 298.15 K (Hartree): -494.942756
Free energy at 298.15 K (Hartree): -494.985705
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1542.6417702221
Atomization energy at 298.15 K (kcal/mol): -1550.656942679
Atomization enthalpy at 298.15 K (kcal/mol): -1558.9538666771
Atomization free energy at 298.15 K (kcal/mol): -1440.40298387