Molecule SMILES: COC(C)(C)C(C)C#C
Rotational constants A, B, C (GHz): 2.62779, 1.14263, 0.98503
Dipole moment mu (Debye): 1.0819
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1342.6478
Zero-point vibrational energy (Hartree): 0.200924
Internal energy at 0 K (Hartree): -388.256861
Internal energy at 298.15 K (Hartree): -388.245403
Enthalpy at 298.15 K (Hartree): -388.244459
Free energy at 298.15 K (Hartree): -388.292922
Heat capacity at 298.15 K (cal/mol K): 42.329
Atomization energy at 0 K (kcal/mol): -2142.4939385561
Atomization energy at 298.15 K (kcal/mol): -2155.7456736181
Atomization enthalpy at 298.15 K (kcal/mol): -2168.786565656
Atomization free energy at 298.15 K (kcal/mol): -1989.125718884