Molecule SMILES: CC(OC1(C)CC1)C#C
Rotational constants A, B, C (GHz): 2.37287, 1.21055, 1.02522
Dipole moment mu (Debye): 0.9042
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1305.6992
Zero-point vibrational energy (Hartree): 0.178602
Internal energy at 0 K (Hartree): -387.037143
Internal energy at 298.15 K (Hartree): -387.026887
Enthalpy at 298.15 K (Hartree): -387.025943
Free energy at 298.15 K (Hartree): -387.072556
Heat capacity at 298.15 K (cal/mol K): 38.479
Atomization energy at 0 K (kcal/mol): -2004.9615360081
Atomization energy at 298.15 K (kcal/mol): -2017.1904314
Atomization enthalpy at 298.15 K (kcal/mol): -2029.045331428
Atomization free energy at 298.15 K (kcal/mol): -1864.557652276