Molecule SMILES: c1cncnc(c1=O)O
Rotational constants A, B, C (GHz): 2.73808, 1.75114, 1.10738
Dipole moment mu (Debye): 2.1592
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1001.7329
Zero-point vibrational energy (Hartree): 0.091015
Internal energy at 0 K (Hartree): -452.781948
Internal energy at 298.15 K (Hartree): -452.774868
Enthalpy at 298.15 K (Hartree): -452.773923
Free energy at 298.15 K (Hartree): -452.814036
Heat capacity at 298.15 K (cal/mol K): 26.145
Atomization energy at 0 K (kcal/mol): -1411.968041044
Atomization energy at 298.15 K (kcal/mol): -1419.0796005411
Atomization enthalpy at 298.15 K (kcal/mol): -1426.18990502
Atomization free energy at 298.15 K (kcal/mol): -1322.089299465