Molecule SMILES: CCC1=C(CCC1=O)N
Rotational constants A, B, C (GHz): 1.92399, 1.66926, 0.97094
Dipole moment mu (Debye): 5.4734
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1255.2823
Zero-point vibrational energy (Hartree): 0.171258
Internal energy at 0 K (Hartree): -403.211957
Internal energy at 298.15 K (Hartree): -403.202368
Enthalpy at 298.15 K (Hartree): -403.201424
Free energy at 298.15 K (Hartree): -403.246957
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -1966.05472299
Atomization energy at 298.15 K (kcal/mol): -1977.812986632
Atomization enthalpy at 298.15 K (kcal/mol): -1989.074890655
Atomization free energy at 298.15 K (kcal/mol): -1831.769052008