Molecule SMILES: CC(C)(C)COCC#C
Rotational constants A, B, C (GHz): 3.66739, 0.70767, 0.68868
Dipole moment mu (Debye): 1.1037
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1770.0814
Zero-point vibrational energy (Hartree): 0.201037
Internal energy at 0 K (Hartree): -388.254605
Internal energy at 298.15 K (Hartree): -388.243219
Enthalpy at 298.15 K (Hartree): -388.242275
Free energy at 298.15 K (Hartree): -388.291397
Heat capacity at 298.15 K (cal/mol K): 41.384
Atomization energy at 0 K (kcal/mol): -2141.0782782521
Atomization energy at 298.15 K (kcal/mol): -2154.3751939621
Atomization enthalpy at 298.15 K (kcal/mol): -2167.416086
Atomization free energy at 298.15 K (kcal/mol): -1988.1687676591