Molecule SMILES: CC(C(O)C#C)C1CO1
Rotational constants A, B, C (GHz): 2.89332, 1.0884, 0.87729
Dipole moment mu (Debye): 3.1015
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1339.2532
Zero-point vibrational energy (Hartree): 0.155798
Internal energy at 0 K (Hartree): -422.961867
Internal energy at 298.15 K (Hartree): -422.951779
Enthalpy at 298.15 K (Hartree): -422.950835
Free energy at 298.15 K (Hartree): -422.997286
Heat capacity at 298.15 K (cal/mol K): 36.616
Atomization energy at 0 K (kcal/mol): -1821.3919356751
Atomization energy at 298.15 K (kcal/mol): -1831.948519582
Atomization enthalpy at 298.15 K (kcal/mol): -1842.6174276
Atomization free energy at 298.15 K (kcal/mol): -1694.106755097