Molecule SMILES: CC1N=CN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.45146, 1.89933, 1.23528
Dipole moment mu (Debye): 1.4484
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1005.6209
Zero-point vibrational energy (Hartree): 0.136848
Internal energy at 0 K (Hartree): -418.013313
Internal energy at 298.15 K (Hartree): -418.00563
Enthalpy at 298.15 K (Hartree): -418.004686
Free energy at 298.15 K (Hartree): -418.045787
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1693.142273764
Atomization energy at 298.15 K (kcal/mol): -1703.430283819
Atomization enthalpy at 298.15 K (kcal/mol): -1712.913199827
Atomization free energy at 298.15 K (kcal/mol): -1577.019850787