Molecule SMILES: CC(=O)Nc1c[nH]nn1
Rotational constants A, B, C (GHz): 5.15024, 0.99253, 0.83656
Dipole moment mu (Debye): 1.1846
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1303.727
Zero-point vibrational energy (Hartree): 0.113825
Internal energy at 0 K (Hartree): -450.163897
Internal energy at 298.15 K (Hartree): -450.155641
Enthalpy at 298.15 K (Hartree): -450.154697
Free energy at 298.15 K (Hartree): -450.198309
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1490.4267463321
Atomization energy at 298.15 K (kcal/mol): -1498.5768332241
Atomization enthalpy at 298.15 K (kcal/mol): -1506.873757222
Atomization free energy at 298.15 K (kcal/mol): -1388.275183731