Molecule SMILES: CC(=O)n1cc(cn1)N
Rotational constants A, B, C (GHz): 4.2977, 1.09903, 0.88084
Dipole moment mu (Debye): 2.8407
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1267.1157
Zero-point vibrational energy (Hartree): 0.12501
Internal energy at 0 K (Hartree): -434.114408
Internal energy at 298.15 K (Hartree): -434.105869
Enthalpy at 298.15 K (Hartree): -434.104925
Free energy at 298.15 K (Hartree): -434.147849
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1607.9761247751
Atomization energy at 298.15 K (kcal/mol): -1616.837806873
Atomization enthalpy at 298.15 K (kcal/mol): -1625.727726876
Atomization free energy at 298.15 K (kcal/mol): -1498.837876968