Molecule SMILES: C1CC=C(C1)NC(=O)N
Rotational constants A, B, C (GHz): 4.38997, 0.93056, 0.78653
Dipole moment mu (Debye): 3.3527
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1444.9134
Zero-point vibrational energy (Hartree): 0.161258
Internal energy at 0 K (Hartree): -419.269242
Internal energy at 298.15 K (Hartree): -419.260353
Enthalpy at 298.15 K (Hartree): -419.259408
Free energy at 298.15 K (Hartree): -419.303481
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1853.397404711
Atomization energy at 298.15 K (kcal/mol): -1864.7057444
Atomization enthalpy at 298.15 K (kcal/mol): -1875.374024909
Atomization free energy at 298.15 K (kcal/mol): -1725.011573347