Molecule SMILES: CC1(O)CCCC1C#C
Rotational constants A, B, C (GHz): 2.19359, 1.52403, 1.13346
Dipole moment mu (Debye): 1.5195
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1175.2453
Zero-point vibrational energy (Hartree): 0.181279
Internal energy at 0 K (Hartree): -387.077117
Internal energy at 298.15 K (Hartree): -387.067627
Enthalpy at 298.15 K (Hartree): -387.066683
Free energy at 298.15 K (Hartree): -387.111747
Heat capacity at 298.15 K (cal/mol K): 36.936
Atomization energy at 0 K (kcal/mol): -2030.045580774
Atomization energy at 298.15 K (kcal/mol): -2042.75514806
Atomization enthalpy at 298.15 K (kcal/mol): -2054.610048088
Atomization free energy at 298.15 K (kcal/mol): -1889.150357495