Molecule SMILES: CCC1=CCNC(=O)N1
Rotational constants A, B, C (GHz): 2.67637, 1.25042, 0.91584
Dipole moment mu (Debye): 3.4489
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1300.6773
Zero-point vibrational energy (Hartree): 0.160912
Internal energy at 0 K (Hartree): -419.274267
Internal energy at 298.15 K (Hartree): -419.265122
Enthalpy at 298.15 K (Hartree): -419.264178
Free energy at 298.15 K (Hartree): -419.308999
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1856.5506374361
Atomization energy at 298.15 K (kcal/mol): -1867.6983348211
Atomization enthalpy at 298.15 K (kcal/mol): -1878.3672428391
Atomization free energy at 298.15 K (kcal/mol): -1728.474168009