Molecule SMILES: C#CCC1C2COCC12
Rotational constants A, B, C (GHz): 3.35424, 1.11317, 1.06252
Dipole moment mu (Debye): 1.7522
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1213.7595
Zero-point vibrational energy (Hartree): 0.159753
Internal energy at 0 K (Hartree): -385.844725
Internal energy at 298.15 K (Hartree): -385.836405
Enthalpy at 298.15 K (Hartree): -385.835461
Free energy at 298.15 K (Hartree): -385.878071
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1884.56012916
Atomization energy at 298.15 K (kcal/mol): -1896.2267764881
Atomization enthalpy at 298.15 K (kcal/mol): -1906.895684506
Atomization free energy at 298.15 K (kcal/mol): -1756.2301460971