Molecule SMILES: COC(C)C#CC(C)C
Rotational constants A, B, C (GHz): 3.47334, 0.6188, 0.5802
Dipole moment mu (Debye): 0.9626
Isotropic polarizability alpha (Bohr^3): 93.37
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 2078.6302
Zero-point vibrational energy (Hartree): 0.201923
Internal energy at 0 K (Hartree): -388.261787
Internal energy at 298.15 K (Hartree): -388.249975
Enthalpy at 298.15 K (Hartree): -388.249031
Free energy at 298.15 K (Hartree): -388.300734
Heat capacity at 298.15 K (cal/mol K): 41.071
Atomization energy at 0 K (kcal/mol): -2145.5850478901
Atomization energy at 298.15 K (kcal/mol): -2158.614644766
Atomization enthalpy at 298.15 K (kcal/mol): -2171.655536804
Atomization free energy at 298.15 K (kcal/mol): -1994.027819192