Molecule SMILES: CC1(CC#C)OCC1=O
Rotational constants A, B, C (GHz): 3.14857, 1.09662, 1.04202
Dipole moment mu (Debye): 0.6655
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1211.7492
Zero-point vibrational energy (Hartree): 0.131942
Internal energy at 0 K (Hartree): -421.791982
Internal energy at 298.15 K (Hartree): -421.782571
Enthalpy at 298.15 K (Hartree): -421.781627
Free energy at 298.15 K (Hartree): -421.826506
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -1715.1301891241
Atomization energy at 298.15 K (kcal/mol): -1724.3344911361
Atomization enthalpy at 298.15 K (kcal/mol): -1733.8174071441
Atomization free energy at 298.15 K (kcal/mol): -1600.6543497631