Molecule SMILES: CCCC(C)(O)CC#C
Rotational constants A, B, C (GHz): 4.04081, 0.74434, 0.72879
Dipole moment mu (Debye): 1.4861
Isotropic polarizability alpha (Bohr^3): 88.36
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1688.9452
Zero-point vibrational energy (Hartree): 0.201516
Internal energy at 0 K (Hartree): -388.2681
Internal energy at 298.15 K (Hartree): -388.256711
Enthalpy at 298.15 K (Hartree): -388.255766
Free energy at 298.15 K (Hartree): -388.304388
Heat capacity at 298.15 K (cal/mol K): 42.023
Atomization energy at 0 K (kcal/mol): -2149.5465122071
Atomization energy at 298.15 K (kcal/mol): -2162.8415453901
Atomization enthalpy at 298.15 K (kcal/mol): -2175.881809919
Atomization free energy at 298.15 K (kcal/mol): -1996.3207370781