Molecule SMILES: Cc1cccncc1=O
Rotational constants A, B, C (GHz): 2.697, 1.64405, 1.02776
Dipole moment mu (Debye): 3.7068
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1110.3322
Zero-point vibrational energy (Hartree): 0.125292
Internal energy at 0 K (Hartree): -400.78824
Internal energy at 298.15 K (Hartree): -400.780336
Enthalpy at 298.15 K (Hartree): -400.779392
Free energy at 298.15 K (Hartree): -400.822093
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1700.853731865
Atomization energy at 298.15 K (kcal/mol): -1710.115137196
Atomization enthalpy at 298.15 K (kcal/mol): -1719.005057199
Atomization free energy at 298.15 K (kcal/mol): -1592.5902316041