Molecule SMILES: CC(C)(C)C#CCCO
Rotational constants A, B, C (GHz): 3.73565, 0.56265, 0.55214
Dipole moment mu (Debye): 1.4259
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 2144.6713
Zero-point vibrational energy (Hartree): 0.202239
Internal energy at 0 K (Hartree): -388.27283
Internal energy at 298.15 K (Hartree): -388.261087
Enthalpy at 298.15 K (Hartree): -388.260143
Free energy at 298.15 K (Hartree): -388.310696
Heat capacity at 298.15 K (cal/mol K): 41.82
Atomization energy at 0 K (kcal/mol): -2152.5146297771
Atomization energy at 298.15 K (kcal/mol): -2165.5875247741
Atomization enthalpy at 298.15 K (kcal/mol): -2178.628416812
Atomization free energy at 298.15 K (kcal/mol): -2000.2790638501