Molecule SMILES: c1coc2n1nc(n2)N
Rotational constants A, B, C (GHz): 5.51335, 1.38636, 1.10887
Dipole moment mu (Debye): 2.1795
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 997.566
Zero-point vibrational energy (Hartree): 0.092905
Internal energy at 0 K (Hartree): -448.947439
Internal energy at 298.15 K (Hartree): -448.940985
Enthalpy at 298.15 K (Hartree): -448.940041
Free energy at 298.15 K (Hartree): -448.978097
Heat capacity at 298.15 K (cal/mol K): 25.315
Atomization energy at 0 K (kcal/mol): -1354.940023124
Atomization energy at 298.15 K (kcal/mol): -1362.443775746
Atomization enthalpy at 298.15 K (kcal/mol): -1369.554707734
Atomization free energy at 298.15 K (kcal/mol): -1263.803753509