Molecule SMILES: c1(nc(nc(=O)o1)O)N
Rotational constants A, B, C (GHz): 2.10526, 2.0127, 1.02897
Dipole moment mu (Debye): 4.4869
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1035.8717
Zero-point vibrational energy (Hartree): 0.078904
Internal energy at 0 K (Hartree): -506.040938
Internal energy at 298.15 K (Hartree): -506.033498
Enthalpy at 298.15 K (Hartree): -506.032554
Free energy at 298.15 K (Hartree): -506.073059
Heat capacity at 298.15 K (cal/mol K): 27.306
Atomization energy at 0 K (kcal/mol): -1289.206572847
Atomization energy at 298.15 K (kcal/mol): -1295.202421342
Atomization enthalpy at 298.15 K (kcal/mol): -1301.720357325
Atomization free energy at 298.15 K (kcal/mol): -1205.46988936