Molecule SMILES: c1ccnc(=O)c(c1)O
Rotational constants A, B, C (GHz): 2.78431, 1.73903, 1.07045
Dipole moment mu (Debye): 4.3428
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1033.2685
Zero-point vibrational energy (Hartree): 0.103008
Internal energy at 0 K (Hartree): -436.739459
Internal energy at 298.15 K (Hartree): -436.732602
Enthalpy at 298.15 K (Hartree): -436.731658
Free energy at 298.15 K (Hartree): -436.771147
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1533.9099824871
Atomization energy at 298.15 K (kcal/mol): -1542.0506567441
Atomization enthalpy at 298.15 K (kcal/mol): -1549.754584737
Atomization free energy at 298.15 K (kcal/mol): -1437.402863341