Molecule SMILES: CNc1ccnn1C=O
Rotational constants A, B, C (GHz): 2.13003, 1.72779, 1.01305
Dipole moment mu (Debye): 5.757
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1141.3081
Zero-point vibrational energy (Hartree): 0.125644
Internal energy at 0 K (Hartree): -434.087993
Internal energy at 298.15 K (Hartree): -434.079729
Enthalpy at 298.15 K (Hartree): -434.078785
Free energy at 298.15 K (Hartree): -434.121276
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1591.40047454
Atomization energy at 298.15 K (kcal/mol): -1600.434721613
Atomization enthalpy at 298.15 K (kcal/mol): -1609.324641616
Atomization free energy at 298.15 K (kcal/mol): -1482.1630803111