Molecule SMILES: CCCC(O)C#CCC
Rotational constants A, B, C (GHz): 4.0078, 0.52977, 0.49029
Dipole moment mu (Debye): 1.7553
Isotropic polarizability alpha (Bohr^3): 93.02
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 2362.637
Zero-point vibrational energy (Hartree): 0.202817
Internal energy at 0 K (Hartree): -388.274172
Internal energy at 298.15 K (Hartree): -388.262385
Enthalpy at 298.15 K (Hartree): -388.261441
Free energy at 298.15 K (Hartree): -388.314051
Heat capacity at 298.15 K (cal/mol K): 40.859
Atomization energy at 0 K (kcal/mol): -2153.3567468551
Atomization energy at 298.15 K (kcal/mol): -2166.4020314561
Atomization enthalpy at 298.15 K (kcal/mol): -2179.442923494
Atomization free energy at 298.15 K (kcal/mol): -2002.3843565451