Molecule SMILES: CCCC(O)CC#CC
Rotational constants A, B, C (GHz): 5.84063, 0.51739, 0.49646
Dipole moment mu (Debye): 1.1587
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 2314.6271
Zero-point vibrational energy (Hartree): 0.202139
Internal energy at 0 K (Hartree): -388.276401
Internal energy at 298.15 K (Hartree): -388.264402
Enthalpy at 298.15 K (Hartree): -388.263458
Free energy at 298.15 K (Hartree): -388.31587
Heat capacity at 298.15 K (cal/mol K): 41.126
Atomization energy at 0 K (kcal/mol): -2154.7554644161
Atomization energy at 298.15 K (kcal/mol): -2167.6677171091
Atomization enthalpy at 298.15 K (kcal/mol): -2180.708609147
Atomization free energy at 298.15 K (kcal/mol): -2003.5257954161