Molecule SMILES: CC(=O)C12NC1C1NC21
Rotational constants A, B, C (GHz): 3.44983, 1.37544, 1.12661
Dipole moment mu (Debye): 4.1633
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1085.488
Zero-point vibrational energy (Hartree): 0.134894
Internal energy at 0 K (Hartree): -417.916042
Internal energy at 298.15 K (Hartree): -417.908043
Enthalpy at 298.15 K (Hartree): -417.907099
Free energy at 298.15 K (Hartree): -417.948701
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1632.103845825
Atomization energy at 298.15 K (kcal/mol): -1642.193563036
Atomization enthalpy at 298.15 K (kcal/mol): -1651.676479044
Atomization free energy at 298.15 K (kcal/mol): -1516.0975120131