Molecule SMILES: CCCC#CC1CO1
Rotational constants A, B, C (GHz): 7.67702, 0.65887, 0.63641
Dipole moment mu (Debye): 2.1481
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1781.3757
Zero-point vibrational energy (Hartree): 0.151988
Internal energy at 0 K (Hartree): -347.757501
Internal energy at 298.15 K (Hartree): -347.748272
Enthalpy at 298.15 K (Hartree): -347.747328
Free energy at 298.15 K (Hartree): -347.793889
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1733.674335092
Atomization energy at 298.15 K (kcal/mol): -1743.8813964861
Atomization enthalpy at 298.15 K (kcal/mol): -1753.957936008
Atomization free energy at 298.15 K (kcal/mol): -1616.380352812