Molecule SMILES: CCC#CC(=O)NCC
Rotational constants A, B, C (GHz): 4.85746, 0.56218, 0.52982
Dipole moment mu (Debye): 3.7853
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 2174.5725
Zero-point vibrational energy (Hartree): 0.168849
Internal energy at 0 K (Hartree): -403.164089
Internal energy at 298.15 K (Hartree): -403.152933
Enthalpy at 298.15 K (Hartree): -403.151989
Free energy at 298.15 K (Hartree): -403.204542
Heat capacity at 298.15 K (cal/mol K): 37.578
Atomization energy at 0 K (kcal/mol): -1936.017122178
Atomization energy at 298.15 K (kcal/mol): -1946.7920792171
Atomization enthalpy at 298.15 K (kcal/mol): -1958.05398324
Atomization free energy at 298.15 K (kcal/mol): -1805.153257773