Molecule SMILES: CCCC(C)(O)C#C
Rotational constants A, B, C (GHz): 3.33137, 1.15452, 1.05028
Dipole moment mu (Debye): 1.0975
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1239.0477
Zero-point vibrational energy (Hartree): 0.173208
Internal energy at 0 K (Hartree): -348.977709
Internal energy at 298.15 K (Hartree): -348.967586
Enthalpy at 298.15 K (Hartree): -348.966641
Free energy at 298.15 K (Hartree): -349.012196
Heat capacity at 298.15 K (cal/mol K): 37.155
Atomization energy at 0 K (kcal/mol): -1871.5142170501
Atomization energy at 298.15 K (kcal/mol): -1882.9373908861
Atomization enthalpy at 298.15 K (kcal/mol): -1894.199294909
Atomization free energy at 298.15 K (kcal/mol): -1739.6563783891