Molecule SMILES: c1c(oc(=O)o1)CO
Rotational constants A, B, C (GHz): 6.72676, 1.28981, 1.09673
Dipole moment mu (Debye): 3.9245
Isotropic polarizability alpha (Bohr^3): 52.06
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 982.6707
Zero-point vibrational energy (Hartree): 0.083653
Internal energy at 0 K (Hartree): -455.651582
Internal energy at 298.15 K (Hartree): -455.644669
Enthalpy at 298.15 K (Hartree): -455.643724
Free energy at 298.15 K (Hartree): -455.683194
Heat capacity at 298.15 K (cal/mol K): 24.507
Atomization energy at 0 K (kcal/mol): -1258.2095107741
Atomization energy at 298.15 K (kcal/mol): -1264.536684021
Atomization enthalpy at 298.15 K (kcal/mol): -1271.054620004
Atomization free energy at 298.15 K (kcal/mol): -1177.26335981