Molecule SMILES: c1cncnc(=O)c1O
Rotational constants A, B, C (GHz): 2.88405, 1.74083, 1.0988
Dipole moment mu (Debye): 3.0412
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 997.617
Zero-point vibrational energy (Hartree): 0.091079
Internal energy at 0 K (Hartree): -452.788118
Internal energy at 298.15 K (Hartree): -452.781228
Enthalpy at 298.15 K (Hartree): -452.780284
Free energy at 298.15 K (Hartree): -452.820108
Heat capacity at 298.15 K (cal/mol K): 25.42
Atomization energy at 0 K (kcal/mol): -1415.839771574
Atomization energy at 298.15 K (kcal/mol): -1423.0705577811
Atomization enthalpy at 298.15 K (kcal/mol): -1430.181489769
Atomization free energy at 298.15 K (kcal/mol): -1325.8995341131