Molecule SMILES: CC#CC1OC2CC2O1
Rotational constants A, B, C (GHz): 3.60164, 1.00725, 0.97212
Dipole moment mu (Debye): 1.2805
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1303.6617
Zero-point vibrational energy (Hartree): 0.134552
Internal energy at 0 K (Hartree): -421.769123
Internal energy at 298.15 K (Hartree): -421.760494
Enthalpy at 298.15 K (Hartree): -421.75955
Free energy at 298.15 K (Hartree): -421.80407
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1700.785960893
Atomization energy at 298.15 K (kcal/mol): -1710.480974943
Atomization enthalpy at 298.15 K (kcal/mol): -1719.963890951
Atomization free energy at 298.15 K (kcal/mol): -1586.5755578391