Molecule SMILES: COC(CC#C)C(C)C
Rotational constants A, B, C (GHz): 2.45377, 1.00582, 0.84752
Dipole moment mu (Debye): 0.5393
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1498.4756
Zero-point vibrational energy (Hartree): 0.201717
Internal energy at 0 K (Hartree): -388.254325
Internal energy at 298.15 K (Hartree): -388.242871
Enthalpy at 298.15 K (Hartree): -388.241926
Free energy at 298.15 K (Hartree): -388.291311
Heat capacity at 298.15 K (cal/mol K): 41.168
Atomization energy at 0 K (kcal/mol): -2140.902575732
Atomization energy at 298.15 K (kcal/mol): -2154.15682083
Atomization enthalpy at 298.15 K (kcal/mol): -2167.197085359
Atomization free energy at 298.15 K (kcal/mol): -1988.114801885