Molecule SMILES: CC1=CCNC(=O)N1
Rotational constants A, B, C (GHz): 3.41796, 1.90585, 1.24668
Dipole moment mu (Debye): 3.4189
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 946.9006
Zero-point vibrational energy (Hartree): 0.132394
Internal energy at 0 K (Hartree): -379.986673
Internal energy at 298.15 K (Hartree): -379.978914
Enthalpy at 298.15 K (Hartree): -379.977969
Free energy at 298.15 K (Hartree): -380.019012
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1580.273484952
Atomization energy at 298.15 K (kcal/mol): -1589.62462407
Atomization enthalpy at 298.15 K (kcal/mol): -1598.514544073
Atomization free energy at 298.15 K (kcal/mol): -1473.193466665