Molecule SMILES: CC(O)CCC#CCO
Rotational constants A, B, C (GHz): 4.77046, 0.46779, 0.44288
Dipole moment mu (Debye): 1.2388
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 2454.32
Zero-point vibrational energy (Hartree): 0.179418
Internal energy at 0 K (Hartree): -424.195282
Internal energy at 298.15 K (Hartree): -424.18386
Enthalpy at 298.15 K (Hartree): -424.182916
Free energy at 298.15 K (Hartree): -424.235559
Heat capacity at 298.15 K (cal/mol K): 39.459
Atomization energy at 0 K (kcal/mol): -1967.5193289961
Atomization energy at 298.15 K (kcal/mol): -1979.015921385
Atomization enthalpy at 298.15 K (kcal/mol): -1990.870821413
Atomization free energy at 298.15 K (kcal/mol): -1829.9116253681