Molecule SMILES: CC(=O)C12CC1NC=N2
Rotational constants A, B, C (GHz): 3.19419, 1.46685, 1.15378
Dipole moment mu (Debye): 3.5681
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1066.0139
Zero-point vibrational energy (Hartree): 0.135824
Internal energy at 0 K (Hartree): -418.027081
Internal energy at 298.15 K (Hartree): -418.018852
Enthalpy at 298.15 K (Hartree): -418.017908
Free energy at 298.15 K (Hartree): -418.060091
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1701.7818176761
Atomization energy at 298.15 K (kcal/mol): -1711.7272078171
Atomization enthalpy at 298.15 K (kcal/mol): -1721.210123825
Atomization free energy at 298.15 K (kcal/mol): -1585.995739523