Molecule SMILES: OC(COC=O)CC#C
Rotational constants A, B, C (GHz): 5.12623, 0.69452, 0.63773
Dipole moment mu (Debye): 4.7844
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1669.946
Zero-point vibrational energy (Hartree): 0.132472
Internal energy at 0 K (Hartree): -458.945999
Internal energy at 298.15 K (Hartree): -458.93605
Enthalpy at 298.15 K (Hartree): -458.935106
Free energy at 298.15 K (Hartree): -458.981781
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -1675.101390014
Atomization energy at 298.15 K (kcal/mol): -1683.967464675
Atomization enthalpy at 298.15 K (kcal/mol): -1693.450380683
Atomization free energy at 298.15 K (kcal/mol): -1561.158933303