Molecule SMILES: COCC(O)CCC#C
Rotational constants A, B, C (GHz): 2.71017, 0.70117, 0.58167
Dipole moment mu (Debye): 2.1067
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1913.8374
Zero-point vibrational energy (Hartree): 0.178726
Internal energy at 0 K (Hartree): -424.179051
Internal energy at 298.15 K (Hartree): -424.167925
Enthalpy at 298.15 K (Hartree): -424.166981
Free energy at 298.15 K (Hartree): -424.216293
Heat capacity at 298.15 K (cal/mol K): 39.095
Atomization energy at 0 K (kcal/mol): -1957.3342304171
Atomization energy at 298.15 K (kcal/mol): -1969.01656547
Atomization enthalpy at 298.15 K (kcal/mol): -1980.871465498
Atomization free energy at 298.15 K (kcal/mol): -1817.822036974