Molecule SMILES: CC#CCC(C)(C)CO
Rotational constants A, B, C (GHz): 4.00593, 0.69385, 0.68634
Dipole moment mu (Debye): 1.1825
Isotropic polarizability alpha (Bohr^3): 90.82
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1778.7251
Zero-point vibrational energy (Hartree): 0.201635
Internal energy at 0 K (Hartree): -388.273656
Internal energy at 298.15 K (Hartree): -388.261717
Enthalpy at 298.15 K (Hartree): -388.260773
Free energy at 298.15 K (Hartree): -388.311846
Heat capacity at 298.15 K (cal/mol K): 42.063
Atomization energy at 0 K (kcal/mol): -2153.0329522111
Atomization energy at 298.15 K (kcal/mol): -2165.9828554441
Atomization enthalpy at 298.15 K (kcal/mol): -2179.023747482
Atomization free energy at 298.15 K (kcal/mol): -2001.0006992001