Molecule SMILES: CC#CC(C)(C)CCO
Rotational constants A, B, C (GHz): 2.55218, 0.75444, 0.6743
Dipole moment mu (Debye): 1.1814
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1810.2104
Zero-point vibrational energy (Hartree): 0.201917
Internal energy at 0 K (Hartree): -388.26875
Internal energy at 298.15 K (Hartree): -388.256703
Enthalpy at 298.15 K (Hartree): -388.255759
Free energy at 298.15 K (Hartree): -388.30768
Heat capacity at 298.15 K (cal/mol K): 42.072
Atomization energy at 0 K (kcal/mol): -2149.9543930571
Atomization energy at 298.15 K (kcal/mol): -2162.8365253181
Atomization enthalpy at 298.15 K (kcal/mol): -2175.877417356
Atomization free energy at 298.15 K (kcal/mol): -1998.3864967061