Molecule SMILES: c1nnnn1C=O
Rotational constants A, B, C (GHz): 8.98308, 2.20318, 1.76925
Dipole moment mu (Debye): 4.7635
Isotropic polarizability alpha (Bohr^3): 46.26
HOMO energy (Hartree): -0.3075
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 620.3852
Zero-point vibrational energy (Hartree): 0.055787
Internal energy at 0 K (Hartree): -371.535911
Internal energy at 298.15 K (Hartree): -371.530591
Enthalpy at 298.15 K (Hartree): -371.529647
Free energy at 298.15 K (Hartree): -371.565308
Heat capacity at 298.15 K (cal/mol K): 17.869
Atomization energy at 0 K (kcal/mol): -904.741221182
Atomization energy at 298.15 K (kcal/mol): -909.401103016
Atomization enthalpy at 298.15 K (kcal/mol): -914.141306002
Atomization free energy at 298.15 K (kcal/mol): -844.4388613