Molecule SMILES: CCCC#CC(O)CC
Rotational constants A, B, C (GHz): 4.29308, 0.50344, 0.46396
Dipole moment mu (Debye): 1.9801
Isotropic polarizability alpha (Bohr^3): 93.19
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 2460.5132
Zero-point vibrational energy (Hartree): 0.2028
Internal energy at 0 K (Hartree): -388.27457
Internal energy at 298.15 K (Hartree): -388.262788
Enthalpy at 298.15 K (Hartree): -388.261844
Free energy at 298.15 K (Hartree): -388.314049
Heat capacity at 298.15 K (cal/mol K): 40.901
Atomization energy at 0 K (kcal/mol): -2153.606495437
Atomization energy at 298.15 K (kcal/mol): -2166.6549175831
Atomization enthalpy at 298.15 K (kcal/mol): -2179.695809621
Atomization free energy at 298.15 K (kcal/mol): -2002.3831015271