Molecule SMILES: CC(C)OC(=O)CC#C
Rotational constants A, B, C (GHz): 2.50336, 1.04323, 0.81048
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1460.3534
Zero-point vibrational energy (Hartree): 0.155191
Internal energy at 0 K (Hartree): -423.037352
Internal energy at 298.15 K (Hartree): -423.026842
Enthalpy at 298.15 K (Hartree): -423.025898
Free energy at 298.15 K (Hartree): -423.074489
Heat capacity at 298.15 K (cal/mol K): 37.08
Atomization energy at 0 K (kcal/mol): -1868.7594525401
Atomization energy at 298.15 K (kcal/mol): -1879.051227649
Atomization enthalpy at 298.15 K (kcal/mol): -1889.720135667
Atomization free energy at 298.15 K (kcal/mol): -1742.552332424