Molecule SMILES: Cc1c([nH]nc1O)N
Rotational constants A, B, C (GHz): 3.29885, 2.03436, 1.27187
Dipole moment mu (Debye): 2.7097
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 909.7159
Zero-point vibrational energy (Hartree): 0.119779
Internal energy at 0 K (Hartree): -396.005475
Internal energy at 298.15 K (Hartree): -395.997194
Enthalpy at 298.15 K (Hartree): -395.99625
Free energy at 298.15 K (Hartree): -396.037906
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1443.467737826
Atomization energy at 298.15 K (kcal/mol): -1451.602136993
Atomization enthalpy at 298.15 K (kcal/mol): -1459.8996885
Atomization free energy at 298.15 K (kcal/mol): -1342.8228243341