Molecule SMILES: CC(=O)C1OCC1C#C
Rotational constants A, B, C (GHz): 1.91311, 1.7469, 1.1367
Dipole moment mu (Debye): 3.3861
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1118.7671
Zero-point vibrational energy (Hartree): 0.132748
Internal energy at 0 K (Hartree): -421.78391
Internal energy at 298.15 K (Hartree): -421.774557
Enthalpy at 298.15 K (Hartree): -421.773613
Free energy at 298.15 K (Hartree): -421.818789
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1710.064936476
Atomization energy at 298.15 K (kcal/mol): -1719.3056340101
Atomization enthalpy at 298.15 K (kcal/mol): -1728.788550018
Atomization free energy at 298.15 K (kcal/mol): -1595.81186281