Molecule SMILES: CCC1=CCNC(=O)C1
Rotational constants A, B, C (GHz): 2.76823, 1.13583, 0.85848
Dipole moment mu (Debye): 3.6978
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1379.3628
Zero-point vibrational energy (Hartree): 0.172019
Internal energy at 0 K (Hartree): -403.206958
Internal energy at 298.15 K (Hartree): -403.197791
Enthalpy at 298.15 K (Hartree): -403.196847
Free energy at 298.15 K (Hartree): -403.241898
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1962.917805499
Atomization energy at 298.15 K (kcal/mol): -1974.9408779391
Atomization enthalpy at 298.15 K (kcal/mol): -1986.202781962
Atomization free energy at 298.15 K (kcal/mol): -1828.5944839771