Molecule SMILES: OC1C2COC(C#C)C12
Rotational constants A, B, C (GHz): 2.77239, 1.51284, 1.29311
Dipole moment mu (Debye): 2.1902
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1025.7718
Zero-point vibrational energy (Hartree): 0.135855
Internal energy at 0 K (Hartree): -421.768844
Internal energy at 298.15 K (Hartree): -421.760931
Enthalpy at 298.15 K (Hartree): -421.759987
Free energy at 298.15 K (Hartree): -421.801136
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1700.6108858821
Atomization energy at 298.15 K (kcal/mol): -1710.755196376
Atomization enthalpy at 298.15 K (kcal/mol): -1720.238112384
Atomization free energy at 298.15 K (kcal/mol): -1584.734446433