Molecule SMILES: CCC(O)C#CC1CC1
Rotational constants A, B, C (GHz): 4.88678, 0.5822, 0.54816
Dipole moment mu (Debye): 1.9037
Isotropic polarizability alpha (Bohr^3): 91.28
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 2090.6946
Zero-point vibrational energy (Hartree): 0.18062
Internal energy at 0 K (Hartree): -387.052119
Internal energy at 298.15 K (Hartree): -387.041566
Enthalpy at 298.15 K (Hartree): -387.040622
Free energy at 298.15 K (Hartree): -387.089184
Heat capacity at 298.15 K (cal/mol K): 37.64
Atomization energy at 0 K (kcal/mol): -2014.3591107921
Atomization energy at 298.15 K (kcal/mol): -2026.401636011
Atomization enthalpy at 298.15 K (kcal/mol): -2038.256536039
Atomization free energy at 298.15 K (kcal/mol): -1874.991871928