Molecule SMILES: c1([nH]nc(n1)O)O
Rotational constants A, B, C (GHz): 7.53214, 2.25159, 1.73342
Dipole moment mu (Debye): 3.0837
Isotropic polarizability alpha (Bohr^3): 43.47
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 638.3797
Zero-point vibrational energy (Hartree): 0.068999
Internal energy at 0 K (Hartree): -392.662003
Internal energy at 298.15 K (Hartree): -392.656302
Enthalpy at 298.15 K (Hartree): -392.655357
Free energy at 298.15 K (Hartree): -392.691229
Heat capacity at 298.15 K (cal/mol K): 21.127
Atomization energy at 0 K (kcal/mol): -995.793404591
Atomization energy at 298.15 K (kcal/mol): -1001.10275824
Atomization enthalpy at 298.15 K (kcal/mol): -1006.435329722
Atomization free energy at 298.15 K (kcal/mol): -928.750343031