Molecule SMILES: CC#CCC(C)(C)O
Rotational constants A, B, C (GHz): 4.2978, 0.96276, 0.94558
Dipole moment mu (Debye): 1.3104
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1363.6986
Zero-point vibrational energy (Hartree): 0.172898
Internal energy at 0 K (Hartree): -348.992055
Internal energy at 298.15 K (Hartree): -348.981499
Enthalpy at 298.15 K (Hartree): -348.980555
Free energy at 298.15 K (Hartree): -349.028173
Heat capacity at 298.15 K (cal/mol K): 37.324
Atomization energy at 0 K (kcal/mol): -1880.516461164
Atomization energy at 298.15 K (kcal/mol): -1891.6679236031
Atomization enthalpy at 298.15 K (kcal/mol): -1902.930455135
Atomization free energy at 298.15 K (kcal/mol): -1749.682089682