Molecule SMILES: C1C=CCN1C(=O)N
Rotational constants A, B, C (GHz): 4.52961, 1.64026, 1.22867
Dipole moment mu (Debye): 3.7411
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 945.0151
Zero-point vibrational energy (Hartree): 0.132388
Internal energy at 0 K (Hartree): -379.968868
Internal energy at 298.15 K (Hartree): -379.961403
Enthalpy at 298.15 K (Hartree): -379.960458
Free energy at 298.15 K (Hartree): -380.000877
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1569.100687207
Atomization energy at 298.15 K (kcal/mol): -1578.636313971
Atomization enthalpy at 298.15 K (kcal/mol): -1587.526233974
Atomization free energy at 298.15 K (kcal/mol): -1461.81359095