Molecule SMILES: COCC(OC)C#CC
Rotational constants A, B, C (GHz): 2.4031, 0.80073, 0.62288
Dipole moment mu (Debye): 1.3962
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1850.9441
Zero-point vibrational energy (Hartree): 0.178178
Internal energy at 0 K (Hartree): -424.174268
Internal energy at 298.15 K (Hartree): -424.162483
Enthalpy at 298.15 K (Hartree): -424.161539
Free energy at 298.15 K (Hartree): -424.213798
Heat capacity at 298.15 K (cal/mol K): 38.919
Atomization energy at 0 K (kcal/mol): -1954.33285487
Atomization energy at 298.15 K (kcal/mol): -1965.601661492
Atomization enthalpy at 298.15 K (kcal/mol): -1977.45656152
Atomization free energy at 298.15 K (kcal/mol): -1816.2564020191