Molecule SMILES: C1CC(=O)NCCC=C1
Rotational constants A, B, C (GHz): 2.19174, 1.67495, 1.14601
Dipole moment mu (Debye): 3.5827
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1126.175
Zero-point vibrational energy (Hartree): 0.174107
Internal energy at 0 K (Hartree): -403.18479
Internal energy at 298.15 K (Hartree): -403.176455
Enthalpy at 298.15 K (Hartree): -403.17551
Free energy at 298.15 K (Hartree): -403.217883
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1949.0071859871
Atomization energy at 298.15 K (kcal/mol): -1961.5523459151
Atomization enthalpy at 298.15 K (kcal/mol): -1972.813622429
Atomization free energy at 298.15 K (kcal/mol): -1813.524855342