Molecule SMILES: CNc1c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 3.23913, 1.22257, 0.89854
Dipole moment mu (Debye): 2.385
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1257.508
Zero-point vibrational energy (Hartree): 0.137712
Internal energy at 0 K (Hartree): -451.32995
Internal energy at 298.15 K (Hartree): -451.320743
Enthalpy at 298.15 K (Hartree): -451.319799
Free energy at 298.15 K (Hartree): -451.363598
Heat capacity at 298.15 K (cal/mol K): 33.906
Atomization energy at 0 K (kcal/mol): -1594.283878395
Atomization energy at 298.15 K (kcal/mol): -1603.614309716
Atomization enthalpy at 298.15 K (kcal/mol): -1613.097225724
Atomization free energy at 298.15 K (kcal/mol): -1478.281937146