Molecule SMILES: CC(CC#C)C1CC1O
Rotational constants A, B, C (GHz): 2.86919, 0.96065, 0.79161
Dipole moment mu (Debye): 2.1759
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1486.4692
Zero-point vibrational energy (Hartree): 0.179704
Internal energy at 0 K (Hartree): -387.041897
Internal energy at 298.15 K (Hartree): -387.031608
Enthalpy at 298.15 K (Hartree): -387.030664
Free energy at 298.15 K (Hartree): -387.077274
Heat capacity at 298.15 K (cal/mol K): 38.319
Atomization energy at 0 K (kcal/mol): -2007.9447137941
Atomization energy at 298.15 K (kcal/mol): -2020.1529013891
Atomization enthalpy at 298.15 K (kcal/mol): -2032.007801417
Atomization free energy at 298.15 K (kcal/mol): -1867.5182397381