Molecule SMILES: CC#CCC1C2COC12
Rotational constants A, B, C (GHz): 4.91992, 0.71546, 0.70382
Dipole moment mu (Debye): 1.5932
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1682.3167
Zero-point vibrational energy (Hartree): 0.158088
Internal energy at 0 K (Hartree): -385.816966
Internal energy at 298.15 K (Hartree): -385.80769
Enthalpy at 298.15 K (Hartree): -385.806746
Free energy at 298.15 K (Hartree): -385.853187
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1867.141106829
Atomization energy at 298.15 K (kcal/mol): -1878.2078555531
Atomization enthalpy at 298.15 K (kcal/mol): -1888.876763571
Atomization free energy at 298.15 K (kcal/mol): -1740.6152121411