Molecule SMILES: c1cnccc(=O)c1O
Rotational constants A, B, C (GHz): 2.77482, 1.65363, 1.03615
Dipole moment mu (Debye): 3.6461
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1057.7939
Zero-point vibrational energy (Hartree): 0.102794
Internal energy at 0 K (Hartree): -436.719954
Internal energy at 298.15 K (Hartree): -436.712775
Enthalpy at 298.15 K (Hartree): -436.711831
Free energy at 298.15 K (Hartree): -436.752043
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1521.670419442
Atomization energy at 298.15 K (kcal/mol): -1529.6090358011
Atomization enthalpy at 298.15 K (kcal/mol): -1537.312963794
Atomization free energy at 298.15 K (kcal/mol): -1425.414931405