Molecule SMILES: c1cc(=O)nc(nc1)O
Rotational constants A, B, C (GHz): 2.5413, 1.76568, 1.12643
Dipole moment mu (Debye): 3.6141
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0962
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1005.5125
Zero-point vibrational energy (Hartree): 0.090915
Internal energy at 0 K (Hartree): -452.788145
Internal energy at 298.15 K (Hartree): -452.781145
Enthalpy at 298.15 K (Hartree): -452.780201
Free energy at 298.15 K (Hartree): -452.819873
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1415.856714317
Atomization energy at 298.15 K (kcal/mol): -1423.018474534
Atomization enthalpy at 298.15 K (kcal/mol): -1430.129406522
Atomization free energy at 298.15 K (kcal/mol): -1325.752069498