Molecule SMILES: CC1=CCNC(=O)NC1
Rotational constants A, B, C (GHz): 2.96052, 1.27502, 0.988
Dipole moment mu (Debye): 4.0901
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1225.0725
Zero-point vibrational energy (Hartree): 0.161122
Internal energy at 0 K (Hartree): -419.251319
Internal energy at 298.15 K (Hartree): -419.242436
Enthalpy at 298.15 K (Hartree): -419.241492
Free energy at 298.15 K (Hartree): -419.284971
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1842.1505609041
Atomization energy at 298.15 K (kcal/mol): -1853.4626656471
Atomization enthalpy at 298.15 K (kcal/mol): -1864.131573665
Atomization free energy at 298.15 K (kcal/mol): -1713.396381757