Molecule SMILES: CC(CO)CC#CC#C
Rotational constants A, B, C (GHz): 5.65297, 0.54447, 0.52038
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 94.49
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 2069.3821
Zero-point vibrational energy (Hartree): 0.155807
Internal energy at 0 K (Hartree): -385.837323
Internal energy at 298.15 K (Hartree): -385.826638
Enthalpy at 298.15 K (Hartree): -385.825694
Free energy at 298.15 K (Hartree): -385.87356
Heat capacity at 298.15 K (cal/mol K): 38.122
Atomization energy at 0 K (kcal/mol): -1879.9153075421
Atomization energy at 298.15 K (kcal/mol): -1890.097896085
Atomization enthalpy at 298.15 K (kcal/mol): -1900.766804103
Atomization free energy at 298.15 K (kcal/mol): -1753.399452998