Molecule SMILES: CC(CC1COC1)C#C
Rotational constants A, B, C (GHz): 4.04804, 0.77994, 0.69301
Dipole moment mu (Debye): 1.4398
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1627.7818
Zero-point vibrational energy (Hartree): 0.180774
Internal energy at 0 K (Hartree): -387.034834
Internal energy at 298.15 K (Hartree): -387.024928
Enthalpy at 298.15 K (Hartree): -387.023984
Free energy at 298.15 K (Hartree): -387.070411
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -2003.512617727
Atomization energy at 298.15 K (kcal/mol): -2015.9611412691
Atomization enthalpy at 298.15 K (kcal/mol): -2027.816041297
Atomization free energy at 298.15 K (kcal/mol): -1863.211645471