Molecule SMILES: Cc1nc(c(=O)on1)O
Rotational constants A, B, C (GHz): 3.27246, 1.47383, 1.02261
Dipole moment mu (Debye): 1.8697
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1075.6186
Zero-point vibrational energy (Hartree): 0.088861
Internal energy at 0 K (Hartree): -489.903197
Internal energy at 298.15 K (Hartree): -489.895716
Enthalpy at 298.15 K (Hartree): -489.894772
Free energy at 298.15 K (Hartree): -489.935281
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1351.377027022
Atomization energy at 298.15 K (kcal/mol): -1358.236327901
Atomization enthalpy at 298.15 K (kcal/mol): -1365.347259889
Atomization free energy at 298.15 K (kcal/mol): -1261.239751735