Molecule SMILES: c1cn[nH]c1CC(=O)N
Rotational constants A, B, C (GHz): 4.54165, 1.01323, 0.86335
Dipole moment mu (Debye): 5.7553
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1286.934
Zero-point vibrational energy (Hartree): 0.126641
Internal energy at 0 K (Hartree): -434.127397
Internal energy at 298.15 K (Hartree): -434.11914
Enthalpy at 298.15 K (Hartree): -434.118195
Free energy at 298.15 K (Hartree): -434.161213
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1616.126839176
Atomization energy at 298.15 K (kcal/mol): -1625.1654788121
Atomization enthalpy at 298.15 K (kcal/mol): -1634.054771306
Atomization free energy at 298.15 K (kcal/mol): -1507.223907244