Molecule SMILES: Cc1c(ccnc1N)O
Rotational constants A, B, C (GHz): 2.33727, 1.81901, 1.0312
Dipole moment mu (Debye): 3.0151
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1111.9843
Zero-point vibrational energy (Hartree): 0.137856
Internal energy at 0 K (Hartree): -418.083663
Internal energy at 298.15 K (Hartree): -418.075428
Enthalpy at 298.15 K (Hartree): -418.074483
Free energy at 298.15 K (Hartree): -418.116058
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1737.2875319141
Atomization energy at 298.15 K (kcal/mol): -1747.229157001
Atomization enthalpy at 298.15 K (kcal/mol): -1756.7114455
Atomization free energy at 298.15 K (kcal/mol): -1621.115535726