Molecule SMILES: COc1ccnn1C=O
Rotational constants A, B, C (GHz): 2.6872, 1.45158, 0.94818
Dipole moment mu (Debye): 6.1299
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1170.6672
Zero-point vibrational energy (Hartree): 0.113098
Internal energy at 0 K (Hartree): -453.966383
Internal energy at 298.15 K (Hartree): -453.958307
Enthalpy at 298.15 K (Hartree): -453.957363
Free energy at 298.15 K (Hartree): -453.999503
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1527.3600435451
Atomization energy at 298.15 K (kcal/mol): -1535.6237095661
Atomization enthalpy at 298.15 K (kcal/mol): -1543.920633564
Atomization free energy at 298.15 K (kcal/mol): -1424.7579294821