Molecule SMILES: CCC(C)(O)CC#CC
Rotational constants A, B, C (GHz): 4.09735, 0.70092, 0.68973
Dipole moment mu (Debye): 1.1558
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1798.98
Zero-point vibrational energy (Hartree): 0.201409
Internal energy at 0 K (Hartree): -388.279576
Internal energy at 298.15 K (Hartree): -388.267666
Enthalpy at 298.15 K (Hartree): -388.266722
Free energy at 298.15 K (Hartree): -388.317671
Heat capacity at 298.15 K (cal/mol K): 42.207
Atomization energy at 0 K (kcal/mol): -2156.7478054911
Atomization energy at 298.15 K (kcal/mol): -2169.7159064851
Atomization enthalpy at 298.15 K (kcal/mol): -2182.756798523
Atomization free energy at 298.15 K (kcal/mol): -2004.6559391251