Molecule SMILES: COC(CO)(C=O)C#C
Rotational constants A, B, C (GHz): 1.76417, 1.63089, 1.14304
Dipole moment mu (Debye): 3.9546
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1148.5182
Zero-point vibrational energy (Hartree): 0.130664
Internal energy at 0 K (Hartree): -458.908331
Internal energy at 298.15 K (Hartree): -458.897855
Enthalpy at 298.15 K (Hartree): -458.896911
Free energy at 298.15 K (Hartree): -458.944059
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -1651.4643810021
Atomization energy at 298.15 K (kcal/mol): -1659.99975842
Atomization enthalpy at 298.15 K (kcal/mol): -1669.482674428
Atomization free energy at 298.15 K (kcal/mol): -1537.488038805