Molecule SMILES: CC#CC(C)OCCO
Rotational constants A, B, C (GHz): 2.41303, 0.76189, 0.59993
Dipole moment mu (Debye): 2.3235
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1893.3091
Zero-point vibrational energy (Hartree): 0.178954
Internal energy at 0 K (Hartree): -424.190348
Internal energy at 298.15 K (Hartree): -424.178928
Enthalpy at 298.15 K (Hartree): -424.177984
Free energy at 298.15 K (Hartree): -424.229491
Heat capacity at 298.15 K (cal/mol K): 38.911
Atomization energy at 0 K (kcal/mol): -1964.42319959
Atomization energy at 298.15 K (kcal/mol): -1975.9210469971
Atomization enthalpy at 298.15 K (kcal/mol): -1987.775947025
Atomization free energy at 298.15 K (kcal/mol): -1826.1039007561