Molecule SMILES: CC(=O)Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 5.19862, 1.00335, 0.84548
Dipole moment mu (Debye): 5.1263
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1281.0172
Zero-point vibrational energy (Hartree): 0.101746
Internal energy at 0 K (Hartree): -466.198756
Internal energy at 298.15 K (Hartree): -466.190516
Enthalpy at 298.15 K (Hartree): -466.189571
Free energy at 298.15 K (Hartree): -466.23374
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1363.696911219
Atomization energy at 298.15 K (kcal/mol): -1370.967858002
Atomization enthalpy at 298.15 K (kcal/mol): -1378.671158486
Atomization free energy at 298.15 K (kcal/mol): -1268.2816577331