Molecule SMILES: OC1(C#C)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.25475, 1.1484, 1.10806
Dipole moment mu (Debye): 3.615
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1072.837
Zero-point vibrational energy (Hartree): 0.086487
Internal energy at 0 K (Hartree): -456.507752
Internal energy at 298.15 K (Hartree): -456.500005
Enthalpy at 298.15 K (Hartree): -456.499061
Free energy at 298.15 K (Hartree): -456.539921
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1400.7826931191
Atomization energy at 298.15 K (kcal/mol): -1407.476331622
Atomization enthalpy at 298.15 K (kcal/mol): -1414.58726361
Atomization free energy at 298.15 K (kcal/mol): -1311.314969935