Molecule SMILES: CCC#CCC(O)CC
Rotational constants A, B, C (GHz): 4.43791, 0.55173, 0.51502
Dipole moment mu (Debye): 1.2329
Isotropic polarizability alpha (Bohr^3): 92.41
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 2253.8118
Zero-point vibrational energy (Hartree): 0.202631
Internal energy at 0 K (Hartree): -388.275787
Internal energy at 298.15 K (Hartree): -388.26402
Enthalpy at 298.15 K (Hartree): -388.263075
Free energy at 298.15 K (Hartree): -388.315611
Heat capacity at 298.15 K (cal/mol K): 40.923
Atomization energy at 0 K (kcal/mol): -2154.37017389
Atomization energy at 298.15 K (kcal/mol): -2167.4280086711
Atomization enthalpy at 298.15 K (kcal/mol): -2180.4682732
Atomization free energy at 298.15 K (kcal/mol): -2003.3632705851