Molecule SMILES: CC#CC1(C)OCC1O
Rotational constants A, B, C (GHz): 2.32631, 1.11042, 0.98028
Dipole moment mu (Debye): 2.0541
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1354.3357
Zero-point vibrational energy (Hartree): 0.15546
Internal energy at 0 K (Hartree): -422.979878
Internal energy at 298.15 K (Hartree): -422.969274
Enthalpy at 298.15 K (Hartree): -422.96833
Free energy at 298.15 K (Hartree): -423.017054
Heat capacity at 298.15 K (cal/mol K): 36.668
Atomization energy at 0 K (kcal/mol): -1832.6940002741
Atomization energy at 298.15 K (kcal/mol): -1842.926789537
Atomization enthalpy at 298.15 K (kcal/mol): -1853.595697555
Atomization free energy at 298.15 K (kcal/mol): -1706.511353009