Molecule SMILES: CC(=O)c1[nH]c(cn1)N
Rotational constants A, B, C (GHz): 4.15764, 1.08931, 0.86891
Dipole moment mu (Debye): 3.9556
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1283.8689
Zero-point vibrational energy (Hartree): 0.125026
Internal energy at 0 K (Hartree): -434.134071
Internal energy at 298.15 K (Hartree): -434.125237
Enthalpy at 298.15 K (Hartree): -434.124293
Free energy at 298.15 K (Hartree): -434.169363
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1620.314834242
Atomization energy at 298.15 K (kcal/mol): -1628.9914011851
Atomization enthalpy at 298.15 K (kcal/mol): -1637.881321188
Atomization free energy at 298.15 K (kcal/mol): -1512.338105594