Molecule SMILES: CCCC(CC#C)C=O
Rotational constants A, B, C (GHz): 3.0583, 0.79275, 0.66393
Dipole moment mu (Debye): 2.6137
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1725.9775
Zero-point vibrational energy (Hartree): 0.178411
Internal energy at 0 K (Hartree): -387.073702
Internal energy at 298.15 K (Hartree): -387.062679
Enthalpy at 298.15 K (Hartree): -387.061735
Free energy at 298.15 K (Hartree): -387.111095
Heat capacity at 298.15 K (cal/mol K): 38.47
Atomization energy at 0 K (kcal/mol): -2027.9026375391
Atomization energy at 298.15 K (kcal/mol): -2039.6502335281
Atomization enthalpy at 298.15 K (kcal/mol): -2051.505133556
Atomization free energy at 298.15 K (kcal/mol): -1888.7412216271