Molecule SMILES: c1nc(c(=O)on1)O
Rotational constants A, B, C (GHz): 3.43521, 2.53815, 1.45966
Dipole moment mu (Debye): 4.0927
Isotropic polarizability alpha (Bohr^3): 52.13
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 744.7442
Zero-point vibrational energy (Hartree): 0.061119
Internal energy at 0 K (Hartree): -450.598444
Internal energy at 298.15 K (Hartree): -450.592449
Enthalpy at 298.15 K (Hartree): -450.591505
Free energy at 298.15 K (Hartree): -450.628822
Heat capacity at 298.15 K (cal/mol K): 21.834
Atomization energy at 0 K (kcal/mol): -1064.332447607
Atomization energy at 298.15 K (kcal/mol): -1069.457941119
Atomization enthalpy at 298.15 K (kcal/mol): -1074.790512601
Atomization free energy at 298.15 K (kcal/mol): -995.622722143