Molecule SMILES: CCC(C)(CCO)C#C
Rotational constants A, B, C (GHz): 2.0094, 1.02622, 0.92202
Dipole moment mu (Debye): 1.7994
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1465.7279
Zero-point vibrational energy (Hartree): 0.202131
Internal energy at 0 K (Hartree): -388.256547
Internal energy at 298.15 K (Hartree): -388.245106
Enthalpy at 298.15 K (Hartree): -388.244162
Free energy at 298.15 K (Hartree): -388.292937
Heat capacity at 298.15 K (cal/mol K): 41.924
Atomization energy at 0 K (kcal/mol): -2142.2969007301
Atomization energy at 298.15 K (kcal/mol): -2155.5593034451
Atomization enthalpy at 298.15 K (kcal/mol): -2168.600195483
Atomization free energy at 298.15 K (kcal/mol): -1989.1351315191