Molecule SMILES: CC#CC(C)C(C)CO
Rotational constants A, B, C (GHz): 2.97899, 0.75837, 0.63876
Dipole moment mu (Debye): 1.2289
Isotropic polarizability alpha (Bohr^3): 91.45
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1820.1015
Zero-point vibrational energy (Hartree): 0.202236
Internal energy at 0 K (Hartree): -388.270051
Internal energy at 298.15 K (Hartree): -388.258077
Enthalpy at 298.15 K (Hartree): -388.257133
Free energy at 298.15 K (Hartree): -388.308749
Heat capacity at 298.15 K (cal/mol K): 41.65
Atomization energy at 0 K (kcal/mol): -2150.7707822661
Atomization energy at 298.15 K (kcal/mol): -2163.6987226841
Atomization enthalpy at 298.15 K (kcal/mol): -2176.739614722
Atomization free energy at 298.15 K (kcal/mol): -1999.057303827