Molecule SMILES: CCC(CO)C#CC#C
Rotational constants A, B, C (GHz): 2.56199, 0.76321, 0.60619
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 94.39
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1805.0615
Zero-point vibrational energy (Hartree): 0.155949
Internal energy at 0 K (Hartree): -385.837739
Internal energy at 298.15 K (Hartree): -385.826974
Enthalpy at 298.15 K (Hartree): -385.82603
Free energy at 298.15 K (Hartree): -385.87408
Heat capacity at 298.15 K (cal/mol K): 38.176
Atomization energy at 0 K (kcal/mol): -1880.176351286
Atomization energy at 298.15 K (kcal/mol): -1890.3087391091
Atomization enthalpy at 298.15 K (kcal/mol): -1900.977647127
Atomization free energy at 298.15 K (kcal/mol): -1753.725757678