Molecule SMILES: c1c(n[nH]n1)CC(=O)N
Rotational constants A, B, C (GHz): 4.40781, 1.0012, 0.87573
Dipole moment mu (Debye): 3.5706
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1257.5922
Zero-point vibrational energy (Hartree): 0.115139
Internal energy at 0 K (Hartree): -450.167365
Internal energy at 298.15 K (Hartree): -450.159301
Enthalpy at 298.15 K (Hartree): -450.158357
Free energy at 298.15 K (Hartree): -450.201536
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1492.602947544
Atomization energy at 298.15 K (kcal/mol): -1500.8735161641
Atomization enthalpy at 298.15 K (kcal/mol): -1509.170440162
Atomization free energy at 298.15 K (kcal/mol): -1390.300155274