Molecule SMILES: CC(=O)Nc1nc[nH]n1
Rotational constants A, B, C (GHz): 5.08019, 1.00392, 0.84268
Dipole moment mu (Debye): 3.1383
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1303.3911
Zero-point vibrational energy (Hartree): 0.114123
Internal energy at 0 K (Hartree): -450.184405
Internal energy at 298.15 K (Hartree): -450.176063
Enthalpy at 298.15 K (Hartree): -450.175119
Free energy at 298.15 K (Hartree): -450.218946
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1503.295700904
Atomization energy at 298.15 K (kcal/mol): -1511.391822022
Atomization enthalpy at 298.15 K (kcal/mol): -1519.68874602
Atomization free energy at 298.15 K (kcal/mol): -1401.225086964