Molecule SMILES: CC(CC1(O)CC1)C#C
Rotational constants A, B, C (GHz): 3.27076, 0.88156, 0.84778
Dipole moment mu (Debye): 1.3436
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1471.34
Zero-point vibrational energy (Hartree): 0.179291
Internal energy at 0 K (Hartree): -387.042856
Internal energy at 298.15 K (Hartree): -387.03258
Enthalpy at 298.15 K (Hartree): -387.031636
Free energy at 298.15 K (Hartree): -387.078107
Heat capacity at 298.15 K (cal/mol K): 38.732
Atomization energy at 0 K (kcal/mol): -2008.546494925
Atomization energy at 298.15 K (kcal/mol): -2020.7628401371
Atomization enthalpy at 298.15 K (kcal/mol): -2032.617740165
Atomization free energy at 298.15 K (kcal/mol): -1868.040954735