Molecule SMILES: COC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.6615, 1.37459, 1.06871
Dipole moment mu (Debye): 1.3946
Isotropic polarizability alpha (Bohr^3): 59.07
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0972
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1028.6738
Zero-point vibrational energy (Hartree): 0.080471
Internal energy at 0 K (Hartree): -418.469552
Internal energy at 298.15 K (Hartree): -418.461077
Enthalpy at 298.15 K (Hartree): -418.460133
Free energy at 298.15 K (Hartree): -418.503575
Heat capacity at 298.15 K (cal/mol K): 28.038
Atomization energy at 0 K (kcal/mol): -1280.6599002671
Atomization energy at 298.15 K (kcal/mol): -1286.007531965
Atomization enthalpy at 298.15 K (kcal/mol): -1292.526095457
Atomization free energy at 298.15 K (kcal/mol): -1201.482697174