Molecule SMILES: c1cncc(c1O)C=O
Rotational constants A, B, C (GHz): 2.61795, 1.5978, 0.99222
Dipole moment mu (Debye): 5.244
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1094.5773
Zero-point vibrational energy (Hartree): 0.102557
Internal energy at 0 K (Hartree): -436.757006
Internal energy at 298.15 K (Hartree): -436.749696
Enthalpy at 298.15 K (Hartree): -436.748752
Free energy at 298.15 K (Hartree): -436.788939
Heat capacity at 298.15 K (cal/mol K): 27.288
Atomization energy at 0 K (kcal/mol): -1544.92088291
Atomization energy at 298.15 K (kcal/mol): -1552.77729559
Atomization enthalpy at 298.15 K (kcal/mol): -1560.481223583
Atomization free energy at 298.15 K (kcal/mol): -1448.5675034691