Molecule SMILES: C(=O)c1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.68794, 1.91239, 1.25935
Dipole moment mu (Debye): 4.4227
Isotropic polarizability alpha (Bohr^3): 55.42
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 853.1249
Zero-point vibrational energy (Hartree): 0.073641
Internal energy at 0 K (Hartree): -430.726315
Internal energy at 298.15 K (Hartree): -430.719795
Enthalpy at 298.15 K (Hartree): -430.718851
Free energy at 298.15 K (Hartree): -430.757232
Heat capacity at 298.15 K (cal/mol K): 23.239
Atomization energy at 0 K (kcal/mol): -1132.301712451
Atomization energy at 298.15 K (kcal/mol): -1137.986316482
Atomization enthalpy at 298.15 K (kcal/mol): -1143.911883969
Atomization free energy at 298.15 K (kcal/mol): -1057.192650205