Molecule SMILES: CC(O)CCC(C)C#C
Rotational constants A, B, C (GHz): 3.31928, 0.67954, 0.58673
Dipole moment mu (Debye): 1.9061
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1928.7602
Zero-point vibrational energy (Hartree): 0.202147
Internal energy at 0 K (Hartree): -388.265984
Internal energy at 298.15 K (Hartree): -388.254612
Enthalpy at 298.15 K (Hartree): -388.253668
Free energy at 298.15 K (Hartree): -388.303016
Heat capacity at 298.15 K (cal/mol K): 41.478
Atomization energy at 0 K (kcal/mol): -2148.2187031631
Atomization energy at 298.15 K (kcal/mol): -2161.524403999
Atomization enthalpy at 298.15 K (kcal/mol): -2174.565296037
Atomization free energy at 298.15 K (kcal/mol): -1995.45979473