Molecule SMILES: C1CNc2c1nc(o2)N
Rotational constants A, B, C (GHz): 4.74231, 1.26467, 1.01559
Dipole moment mu (Debye): 2.4014
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.1692
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1128.3803
Zero-point vibrational energy (Hartree): 0.127974
Internal energy at 0 K (Hartree): -434.083555
Internal energy at 298.15 K (Hartree): -434.07608
Enthalpy at 298.15 K (Hartree): -434.075135
Free energy at 298.15 K (Hartree): -434.11548
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1588.615589598
Atomization energy at 298.15 K (kcal/mol): -1598.144941272
Atomization enthalpy at 298.15 K (kcal/mol): -1607.034233766
Atomization free energy at 298.15 K (kcal/mol): -1478.526038147