Molecule SMILES: CC(=O)C12CNC1CN2
Rotational constants A, B, C (GHz): 2.65452, 1.54967, 1.16447
Dipole moment mu (Debye): 1.6784
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1099.0005
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -419.171061
Internal energy at 298.15 K (Hartree): -419.162387
Enthalpy at 298.15 K (Hartree): -419.161443
Free energy at 298.15 K (Hartree): -419.204979
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1791.787943582
Atomization energy at 298.15 K (kcal/mol): -1803.2311977061
Atomization enthalpy at 298.15 K (kcal/mol): -1813.900105724
Atomization free energy at 298.15 K (kcal/mol): -1663.2006818291