Molecule SMILES: C#CCC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.47646, 1.10085, 1.05222
Dipole moment mu (Debye): 2.0778
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1163.9038
Zero-point vibrational energy (Hartree): 0.135258
Internal energy at 0 K (Hartree): -384.582535
Internal energy at 298.15 K (Hartree): -384.574983
Enthalpy at 298.15 K (Hartree): -384.574039
Free energy at 298.15 K (Hartree): -384.614975
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1720.3761643641
Atomization energy at 298.15 K (kcal/mol): -1730.7476331161
Atomization enthalpy at 298.15 K (kcal/mol): -1740.230549124
Atomization free energy at 298.15 K (kcal/mol): -1604.8486199191