Molecule SMILES: c1conc(c1=O)CO
Rotational constants A, B, C (GHz): 2.66006, 1.52797, 0.97633
Dipole moment mu (Debye): 0.8941
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1116.1091
Zero-point vibrational energy (Hartree): 0.100189
Internal energy at 0 K (Hartree): -473.804273
Internal energy at 298.15 K (Hartree): -473.796371
Enthalpy at 298.15 K (Hartree): -473.795427
Free energy at 298.15 K (Hartree): -473.837147
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1437.9054980501
Atomization energy at 298.15 K (kcal/mol): -1445.389797893
Atomization enthalpy at 298.15 K (kcal/mol): -1453.093725886
Atomization free energy at 298.15 K (kcal/mol): -1341.886580906