Molecule SMILES: Cc1c([nH]c(n1)O)N
Rotational constants A, B, C (GHz): 3.56682, 1.79128, 1.20908
Dipole moment mu (Debye): 1.5972
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 955.3185
Zero-point vibrational energy (Hartree): 0.119863
Internal energy at 0 K (Hartree): -396.025559
Internal energy at 298.15 K (Hartree): -396.017437
Enthalpy at 298.15 K (Hartree): -396.016493
Free energy at 298.15 K (Hartree): -396.05784
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1456.070628582
Atomization energy at 298.15 K (kcal/mol): -1464.30480168
Atomization enthalpy at 298.15 K (kcal/mol): -1472.6023531871
Atomization free energy at 298.15 K (kcal/mol): -1355.3315887401