Molecule SMILES: c1c(onc1O)CO
Rotational constants A, B, C (GHz): 5.43447, 1.31727, 1.07822
Dipole moment mu (Debye): 1.1684
Isotropic polarizability alpha (Bohr^3): 56.41
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1012.1864
Zero-point vibrational energy (Hartree): 0.095653
Internal energy at 0 K (Hartree): -435.725372
Internal energy at 298.15 K (Hartree): -435.718189
Enthalpy at 298.15 K (Hartree): -435.717245
Free energy at 298.15 K (Hartree): -435.757266
Heat capacity at 298.15 K (cal/mol K): 26.019
Atomization energy at 0 K (kcal/mol): -1292.2424613891
Atomization energy at 298.15 K (kcal/mol): -1299.2887599501
Atomization enthalpy at 298.15 K (kcal/mol): -1306.400319447
Atomization free energy at 298.15 K (kcal/mol): -1204.73570383