Molecule SMILES: CCCC#CC(C)(C)O
Rotational constants A, B, C (GHz): 3.84783, 0.56325, 0.55056
Dipole moment mu (Debye): 1.8746
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 2184.9129
Zero-point vibrational energy (Hartree): 0.201849
Internal energy at 0 K (Hartree): -388.278892
Internal energy at 298.15 K (Hartree): -388.267115
Enthalpy at 298.15 K (Hartree): -388.266171
Free energy at 298.15 K (Hartree): -388.316982
Heat capacity at 298.15 K (cal/mol K): 42.025
Atomization energy at 0 K (kcal/mol): -2156.318589335
Atomization energy at 298.15 K (kcal/mol): -2169.3701490261
Atomization enthalpy at 298.15 K (kcal/mol): -2182.411041064
Atomization free energy at 298.15 K (kcal/mol): -2004.2235854241