Molecule SMILES: c1c(nc([nH]1)CC=O)N
Rotational constants A, B, C (GHz): 5.025, 0.89869, 0.81256
Dipole moment mu (Debye): 2.2321
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1370.4836
Zero-point vibrational energy (Hartree): 0.124999
Internal energy at 0 K (Hartree): -434.114069
Internal energy at 298.15 K (Hartree): -434.105346
Enthalpy at 298.15 K (Hartree): -434.104402
Free energy at 298.15 K (Hartree): -434.149009
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1607.763399224
Atomization energy at 298.15 K (kcal/mol): -1616.509619666
Atomization enthalpy at 298.15 K (kcal/mol): -1625.399539669
Atomization free energy at 298.15 K (kcal/mol): -1499.565787408