Molecule SMILES: CCC1OC1CC#CC
Rotational constants A, B, C (GHz): 5.42905, 0.5731, 0.56268
Dipole moment mu (Debye): 1.5509
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 2080.564
Zero-point vibrational energy (Hartree): 0.179457
Internal energy at 0 K (Hartree): -387.053837
Internal energy at 298.15 K (Hartree): -387.042886
Enthalpy at 298.15 K (Hartree): -387.041942
Free energy at 298.15 K (Hartree): -387.092766
Heat capacity at 298.15 K (cal/mol K): 37.451
Atomization energy at 0 K (kcal/mol): -2015.437171254
Atomization energy at 298.15 K (kcal/mol): -2027.229947891
Atomization enthalpy at 298.15 K (kcal/mol): -2039.084847919
Atomization free energy at 298.15 K (kcal/mol): -1877.239609166