Molecule SMILES: CC(C)C#CC1OC1C
Rotational constants A, B, C (GHz): 3.18128, 0.72137, 0.67033
Dipole moment mu (Debye): 2.017
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1802.0335
Zero-point vibrational energy (Hartree): 0.179519
Internal energy at 0 K (Hartree): -387.05519
Internal energy at 298.15 K (Hartree): -387.044505
Enthalpy at 298.15 K (Hartree): -387.043561
Free energy at 298.15 K (Hartree): -387.093901
Heat capacity at 298.15 K (cal/mol K): 37.82
Atomization energy at 0 K (kcal/mol): -2016.286190931
Atomization energy at 298.15 K (kcal/mol): -2028.2458849621
Atomization enthalpy at 298.15 K (kcal/mol): -2040.10078499
Atomization free energy at 298.15 K (kcal/mol): -1877.9518318811