Molecule SMILES: CC1COC(CC#C)O1
Rotational constants A, B, C (GHz): 5.02533, 0.86614, 0.78065
Dipole moment mu (Debye): 1.8621
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1476.4703
Zero-point vibrational energy (Hartree): 0.157417
Internal energy at 0 K (Hartree): -423.000616
Internal energy at 298.15 K (Hartree): -422.991196
Enthalpy at 298.15 K (Hartree): -422.990252
Free energy at 298.15 K (Hartree): -423.035995
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -1845.7072819161
Atomization energy at 298.15 K (kcal/mol): -1856.683041835
Atomization enthalpy at 298.15 K (kcal/mol): -1867.351949853
Atomization free energy at 298.15 K (kcal/mol): -1718.397000978