Molecule SMILES: c1cncc(nc1=O)O
Rotational constants A, B, C (GHz): 2.44544, 1.78975, 1.10427
Dipole moment mu (Debye): 2.8
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1016.1422
Zero-point vibrational energy (Hartree): 0.090571
Internal energy at 0 K (Hartree): -452.781161
Internal energy at 298.15 K (Hartree): -452.774101
Enthalpy at 298.15 K (Hartree): -452.773156
Free energy at 298.15 K (Hartree): -452.812952
Heat capacity at 298.15 K (cal/mol K): 26.475
Atomization energy at 0 K (kcal/mol): -1411.474191461
Atomization energy at 298.15 K (kcal/mol): -1418.598301138
Atomization enthalpy at 298.15 K (kcal/mol): -1425.708605617
Atomization free energy at 298.15 K (kcal/mol): -1321.409079709