Molecule SMILES: CC(O)C1OC1CC#C
Rotational constants A, B, C (GHz): 3.88258, 0.78434, 0.72067
Dipole moment mu (Debye): 1.7505
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1598.6203
Zero-point vibrational energy (Hartree): 0.155296
Internal energy at 0 K (Hartree): -422.967302
Internal energy at 298.15 K (Hartree): -422.956986
Enthalpy at 298.15 K (Hartree): -422.956042
Free energy at 298.15 K (Hartree): -423.004416
Heat capacity at 298.15 K (cal/mol K): 36.872
Atomization energy at 0 K (kcal/mol): -1824.8024470901
Atomization energy at 298.15 K (kcal/mol): -1835.215958945
Atomization enthalpy at 298.15 K (kcal/mol): -1845.884866963
Atomization free energy at 298.15 K (kcal/mol): -1698.5808942671