Molecule SMILES: CC(OC1CC1C)C#C
Rotational constants A, B, C (GHz): 3.10668, 0.91582, 0.78645
Dipole moment mu (Debye): 1.1968
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1527.4927
Zero-point vibrational energy (Hartree): 0.178917
Internal energy at 0 K (Hartree): -387.03232
Internal energy at 298.15 K (Hartree): -387.021971
Enthalpy at 298.15 K (Hartree): -387.021027
Free energy at 298.15 K (Hartree): -387.068257
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -2001.9350601011
Atomization energy at 298.15 K (kcal/mol): -2014.105597156
Atomization enthalpy at 298.15 K (kcal/mol): -2025.960497184
Atomization free energy at 298.15 K (kcal/mol): -1861.859991085