Molecule SMILES: COCC(CC#C)OC
Rotational constants A, B, C (GHz): 2.40527, 0.91004, 0.69842
Dipole moment mu (Debye): 1.1465
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1656.2307
Zero-point vibrational energy (Hartree): 0.178157
Internal energy at 0 K (Hartree): -424.167629
Internal energy at 298.15 K (Hartree): -424.156287
Enthalpy at 298.15 K (Hartree): -424.155342
Free energy at 298.15 K (Hartree): -424.205512
Heat capacity at 298.15 K (cal/mol K): 38.891
Atomization energy at 0 K (kcal/mol): -1950.166822619
Atomization energy at 298.15 K (kcal/mol): -1961.7136157281
Atomization enthalpy at 298.15 K (kcal/mol): -1973.567888247
Atomization free energy at 298.15 K (kcal/mol): -1811.0568624451