Molecule SMILES: CCC#CC(C)(C)OC
Rotational constants A, B, C (GHz): 3.02958, 0.71611, 0.68423
Dipole moment mu (Debye): 0.9508
Isotropic polarizability alpha (Bohr^3): 92.52
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1853.6465
Zero-point vibrational energy (Hartree): 0.201375
Internal energy at 0 K (Hartree): -388.26185
Internal energy at 298.15 K (Hartree): -388.249962
Enthalpy at 298.15 K (Hartree): -388.249017
Free energy at 298.15 K (Hartree): -388.301006
Heat capacity at 298.15 K (cal/mol K): 41.703
Atomization energy at 0 K (kcal/mol): -2145.624580957
Atomization energy at 298.15 K (kcal/mol): -2158.6064871491
Atomization enthalpy at 298.15 K (kcal/mol): -2171.646751678
Atomization free energy at 298.15 K (kcal/mol): -1994.19850164