Molecule SMILES: COCC(C)OCC#C
Rotational constants A, B, C (GHz): 4.30291, 0.62032, 0.56324
Dipole moment mu (Debye): 0.5595
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1974.7441
Zero-point vibrational energy (Hartree): 0.177823
Internal energy at 0 K (Hartree): -424.167002
Internal energy at 298.15 K (Hartree): -424.155695
Enthalpy at 298.15 K (Hartree): -424.154751
Free energy at 298.15 K (Hartree): -424.204932
Heat capacity at 298.15 K (cal/mol K): 38.858
Atomization energy at 0 K (kcal/mol): -1949.7733744761
Atomization energy at 298.15 K (kcal/mol): -1961.3421304
Atomization enthalpy at 298.15 K (kcal/mol): -1973.197030428
Atomization free energy at 298.15 K (kcal/mol): -1810.6929072251