Molecule SMILES: C1CN1c2c([nH]nn2)O
Rotational constants A, B, C (GHz): 3.13798, 1.39893, 1.04637
Dipole moment mu (Debye): 2.7956
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1101.3177
Zero-point vibrational energy (Hartree): 0.114201
Internal energy at 0 K (Hartree): -450.084711
Internal energy at 298.15 K (Hartree): -450.077136
Enthalpy at 298.15 K (Hartree): -450.076192
Free energy at 298.15 K (Hartree): -450.117376
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1440.736818658
Atomization energy at 298.15 K (kcal/mol): -1449.314239179
Atomization enthalpy at 298.15 K (kcal/mol): -1457.611163177
Atomization free energy at 298.15 K (kcal/mol): -1337.488997834