Molecule SMILES: c1coc2n1nc(n2)O
Rotational constants A, B, C (GHz): 5.56248, 1.38889, 1.11139
Dipole moment mu (Debye): 2.9078
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 973.2461
Zero-point vibrational energy (Hartree): 0.080665
Internal energy at 0 K (Hartree): -468.824227
Internal energy at 298.15 K (Hartree): -468.818107
Enthalpy at 298.15 K (Hartree): -468.817163
Free energy at 298.15 K (Hartree): -468.854681
Heat capacity at 298.15 K (cal/mol K): 23.817
Atomization energy at 0 K (kcal/mol): -1289.894322711
Atomization energy at 298.15 K (kcal/mol): -1296.719110595
Atomization enthalpy at 298.15 K (kcal/mol): -1303.237046578
Atomization free energy at 298.15 K (kcal/mol): -1205.367605393