Molecule SMILES: CCC#CC(C)C(C)O
Rotational constants A, B, C (GHz): 3.07284, 0.66664, 0.63177
Dipole moment mu (Debye): 1.3167
Isotropic polarizability alpha (Bohr^3): 92.03
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1956.6762
Zero-point vibrational energy (Hartree): 0.20252
Internal energy at 0 K (Hartree): -388.274361
Internal energy at 298.15 K (Hartree): -388.262607
Enthalpy at 298.15 K (Hartree): -388.261663
Free energy at 298.15 K (Hartree): -388.313043
Heat capacity at 298.15 K (cal/mol K): 41.492
Atomization energy at 0 K (kcal/mol): -2153.4753460561
Atomization energy at 298.15 K (kcal/mol): -2166.5413384541
Atomization enthalpy at 298.15 K (kcal/mol): -2179.582230492
Atomization free energy at 298.15 K (kcal/mol): -2001.7518274731