Molecule SMILES: CCCC(O)CC#C
Rotational constants A, B, C (GHz): 6.56802, 0.79676, 0.74741
Dipole moment mu (Debye): 1.6779
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1547.3832
Zero-point vibrational energy (Hartree): 0.173803
Internal energy at 0 K (Hartree): -348.976649
Internal energy at 298.15 K (Hartree): -348.966545
Enthalpy at 298.15 K (Hartree): -348.965601
Free energy at 298.15 K (Hartree): -349.011845
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -1870.84905751
Atomization energy at 298.15 K (kcal/mol): -1882.284154017
Atomization enthalpy at 298.15 K (kcal/mol): -1893.546685549
Atomization free energy at 298.15 K (kcal/mol): -1739.43612273