Molecule SMILES: CC#CC1(CO)CCO1
Rotational constants A, B, C (GHz): 2.26037, 1.12492, 0.8802
Dipole moment mu (Debye): 2.4358
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1409.7007
Zero-point vibrational energy (Hartree): 0.157149
Internal energy at 0 K (Hartree): -422.977793
Internal energy at 298.15 K (Hartree): -422.967716
Enthalpy at 298.15 K (Hartree): -422.966772
Free energy at 298.15 K (Hartree): -423.014523
Heat capacity at 298.15 K (cal/mol K): 35.114
Atomization energy at 0 K (kcal/mol): -1831.3856440091
Atomization energy at 298.15 K (kcal/mol): -1841.9491305151
Atomization enthalpy at 298.15 K (kcal/mol): -1852.618038533
Atomization free energy at 298.15 K (kcal/mol): -1704.9231277301