Molecule SMILES: CCC(CO)CCC#C
Rotational constants A, B, C (GHz): 2.17102, 0.79879, 0.61879
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1844.9316
Zero-point vibrational energy (Hartree): 0.202691
Internal energy at 0 K (Hartree): -388.258389
Internal energy at 298.15 K (Hartree): -388.246941
Enthalpy at 298.15 K (Hartree): -388.245997
Free energy at 298.15 K (Hartree): -388.295837
Heat capacity at 298.15 K (cal/mol K): 40.897
Atomization energy at 0 K (kcal/mol): -2143.4527723081
Atomization energy at 298.15 K (kcal/mol): -2156.7107824601
Atomization enthalpy at 298.15 K (kcal/mol): -2169.751674498
Atomization free energy at 298.15 K (kcal/mol): -1990.954907619