Molecule SMILES: COC(=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.42771, 1.45488, 0.97338
Dipole moment mu (Debye): 2.6398
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1181.5049
Zero-point vibrational energy (Hartree): 0.109019
Internal energy at 0 K (Hartree): -457.725493
Internal energy at 298.15 K (Hartree): -457.71627
Enthalpy at 298.15 K (Hartree): -457.715326
Free energy at 298.15 K (Hartree): -457.760233
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1537.074510374
Atomization energy at 298.15 K (kcal/mol): -1544.6190510811
Atomization enthalpy at 298.15 K (kcal/mol): -1552.915975079
Atomization free energy at 298.15 K (kcal/mol): -1435.849151057