Molecule SMILES: CC#CC(C)(C)C(C)O
Rotational constants A, B, C (GHz): 2.40201, 0.97363, 0.85229
Dipole moment mu (Debye): 1.2497
Isotropic polarizability alpha (Bohr^3): 90.84
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1541.5023
Zero-point vibrational energy (Hartree): 0.201316
Internal energy at 0 K (Hartree): -388.274277
Internal energy at 298.15 K (Hartree): -388.262297
Enthalpy at 298.15 K (Hartree): -388.261353
Free energy at 298.15 K (Hartree): -388.312423
Heat capacity at 298.15 K (cal/mol K): 42.819
Atomization energy at 0 K (kcal/mol): -2153.4226353
Atomization energy at 298.15 K (kcal/mol): -2166.3468106641
Atomization enthalpy at 298.15 K (kcal/mol): -2179.387702702
Atomization free energy at 298.15 K (kcal/mol): -2001.3627718931