Molecule SMILES: c1cn2c([nH]1)nnc2O
Rotational constants A, B, C (GHz): 3.60224, 1.74327, 1.17476
Dipole moment mu (Debye): 4.7057
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 939.2047
Zero-point vibrational energy (Hartree): 0.092225
Internal energy at 0 K (Hartree): -448.943205
Internal energy at 298.15 K (Hartree): -448.936451
Enthalpy at 298.15 K (Hartree): -448.935507
Free energy at 298.15 K (Hartree): -448.97415
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1352.283150018
Atomization energy at 298.15 K (kcal/mol): -1359.59864994
Atomization enthalpy at 298.15 K (kcal/mol): -1366.709581928
Atomization free energy at 298.15 K (kcal/mol): -1261.326975486