Molecule SMILES: CC(=O)c1cn[nH]c1N
Rotational constants A, B, C (GHz): 2.75283, 1.51565, 0.98437
Dipole moment mu (Debye): 2.0608
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1141.8615
Zero-point vibrational energy (Hartree): 0.125557
Internal energy at 0 K (Hartree): -434.121138
Internal energy at 298.15 K (Hartree): -434.112676
Enthalpy at 298.15 K (Hartree): -434.111732
Free energy at 298.15 K (Hartree): -434.15429
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1612.199260345
Atomization energy at 298.15 K (kcal/mol): -1621.1092606361
Atomization enthalpy at 298.15 K (kcal/mol): -1629.999180639
Atomization free energy at 298.15 K (kcal/mol): -1502.879662437