Molecule SMILES: CC(O)CC#CCCO
Rotational constants A, B, C (GHz): 5.68935, 0.45769, 0.43705
Dipole moment mu (Debye): 0.7652
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 2470.542
Zero-point vibrational energy (Hartree): 0.179428
Internal energy at 0 K (Hartree): -424.197705
Internal energy at 298.15 K (Hartree): -424.186285
Enthalpy at 298.15 K (Hartree): -424.185341
Free energy at 298.15 K (Hartree): -424.23608
Heat capacity at 298.15 K (cal/mol K): 39.53
Atomization energy at 0 K (kcal/mol): -1969.0397833031
Atomization energy at 298.15 K (kcal/mol): -1980.53763071
Atomization enthalpy at 298.15 K (kcal/mol): -1992.392530738
Atomization free energy at 298.15 K (kcal/mol): -1830.2385575571