Molecule SMILES: COCC1(C)CC1C#C
Rotational constants A, B, C (GHz): 2.28868, 1.08873, 0.84596
Dipole moment mu (Debye): 0.5841
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1450.9931
Zero-point vibrational energy (Hartree): 0.179172
Internal energy at 0 K (Hartree): -387.037687
Internal energy at 298.15 K (Hartree): -387.027213
Enthalpy at 298.15 K (Hartree): -387.026269
Free energy at 298.15 K (Hartree): -387.073287
Heat capacity at 298.15 K (cal/mol K): 38.144
Atomization energy at 0 K (kcal/mol): -2005.3029009041
Atomization energy at 298.15 K (kcal/mol): -2017.394999334
Atomization enthalpy at 298.15 K (kcal/mol): -2029.249899362
Atomization free energy at 298.15 K (kcal/mol): -1865.016361355