Molecule SMILES: CC(C)C#CC1CO1
Rotational constants A, B, C (GHz): 5.40499, 0.82046, 0.76776
Dipole moment mu (Debye): 1.9504
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1522.5817
Zero-point vibrational energy (Hartree): 0.151655
Internal energy at 0 K (Hartree): -347.757983
Internal energy at 298.15 K (Hartree): -347.748734
Enthalpy at 298.15 K (Hartree): -347.747789
Free energy at 298.15 K (Hartree): -347.79446
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1733.9767944301
Atomization energy at 298.15 K (kcal/mol): -1744.1713056441
Atomization enthalpy at 298.15 K (kcal/mol): -1754.247217657
Atomization free energy at 298.15 K (kcal/mol): -1616.7386604511