Molecule SMILES: C1CC12C=CNC(=O)N2
Rotational constants A, B, C (GHz): 3.12356, 1.42352, 1.06117
Dipole moment mu (Debye): 3.223
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1116.3053
Zero-point vibrational energy (Hartree): 0.137567
Internal energy at 0 K (Hartree): -418.0489
Internal energy at 298.15 K (Hartree): -418.040844
Enthalpy at 298.15 K (Hartree): -418.0399
Free energy at 298.15 K (Hartree): -418.082841
Heat capacity at 298.15 K (cal/mol K): 30.92
Atomization energy at 0 K (kcal/mol): -1715.473436547
Atomization energy at 298.15 K (kcal/mol): -1725.527385745
Atomization enthalpy at 298.15 K (kcal/mol): -1735.010301753
Atomization free energy at 298.15 K (kcal/mol): -1600.271569273