Molecule SMILES: c1cnccc1OC=O
Rotational constants A, B, C (GHz): 5.31603, 0.96894, 0.837
Dipole moment mu (Debye): 1.4797
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1275.3033
Zero-point vibrational energy (Hartree): 0.10246
Internal energy at 0 K (Hartree): -436.760947
Internal energy at 298.15 K (Hartree): -436.753758
Enthalpy at 298.15 K (Hartree): -436.752814
Free energy at 298.15 K (Hartree): -436.793289
Heat capacity at 298.15 K (cal/mol K): 26.187
Atomization energy at 0 K (kcal/mol): -1547.3938958791
Atomization energy at 298.15 K (kcal/mol): -1555.326237148
Atomization enthalpy at 298.15 K (kcal/mol): -1563.030165141
Atomization free energy at 298.15 K (kcal/mol): -1451.297167619