Molecule SMILES: c1c(cncc1N)CO
Rotational constants A, B, C (GHz): 2.83778, 1.23619, 0.88423
Dipole moment mu (Debye): 2.6711
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1271.9552
Zero-point vibrational energy (Hartree): 0.138164
Internal energy at 0 K (Hartree): -418.059334
Internal energy at 298.15 K (Hartree): -418.051044
Enthalpy at 298.15 K (Hartree): -418.050099
Free energy at 298.15 K (Hartree): -418.092499
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -1722.020865453
Atomization energy at 298.15 K (kcal/mol): -1731.927977545
Atomization enthalpy at 298.15 K (kcal/mol): -1741.410266044
Atomization free energy at 298.15 K (kcal/mol): -1606.332051195