Molecule SMILES: O=COC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.24663, 1.15743, 0.80149
Dipole moment mu (Debye): 2.1864
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1353.7599
Zero-point vibrational energy (Hartree): 0.108908
Internal energy at 0 K (Hartree): -457.710303
Internal energy at 298.15 K (Hartree): -457.701087
Enthalpy at 298.15 K (Hartree): -457.700143
Free energy at 298.15 K (Hartree): -457.745915
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1527.5426486641
Atomization energy at 298.15 K (kcal/mol): -1535.0915819341
Atomization enthalpy at 298.15 K (kcal/mol): -1543.388505932
Atomization free energy at 298.15 K (kcal/mol): -1426.8644771951