Molecule SMILES: CCC(=O)CC#CC
Rotational constants A, B, C (GHz): 7.28988, 0.77861, 0.71647
Dipole moment mu (Debye): 2.2178
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1605.5306
Zero-point vibrational energy (Hartree): 0.149763
Internal energy at 0 K (Hartree): -347.807516
Internal energy at 298.15 K (Hartree): -347.797186
Enthalpy at 298.15 K (Hartree): -347.796242
Free energy at 298.15 K (Hartree): -347.845709
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1765.0591977271
Atomization energy at 298.15 K (kcal/mol): -1774.575371712
Atomization enthalpy at 298.15 K (kcal/mol): -1784.651911234
Atomization free energy at 298.15 K (kcal/mol): -1648.897869192