Molecule SMILES: c1c(cnoc1=O)CO
Rotational constants A, B, C (GHz): 3.04705, 1.25267, 0.89266
Dipole moment mu (Debye): 6.9674
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1201.8265
Zero-point vibrational energy (Hartree): 0.100098
Internal energy at 0 K (Hartree): -473.819299
Internal energy at 298.15 K (Hartree): -473.811335
Enthalpy at 298.15 K (Hartree): -473.810391
Free energy at 298.15 K (Hartree): -473.852362
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1447.3344482841
Atomization energy at 298.15 K (kcal/mol): -1454.779842569
Atomization enthalpy at 298.15 K (kcal/mol): -1462.483770562
Atomization free energy at 298.15 K (kcal/mol): -1351.434130341