Molecule SMILES: C(CO)C#CC#CCO
Rotational constants A, B, C (GHz): 12.87561, 0.36367, 0.35604
Dipole moment mu (Debye): 2.7625
Isotropic polarizability alpha (Bohr^3): 94.34
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 2904.2713
Zero-point vibrational energy (Hartree): 0.133298
Internal energy at 0 K (Hartree): -421.761912
Internal energy at 298.15 K (Hartree): -421.751106
Enthalpy at 298.15 K (Hartree): -421.750162
Free energy at 298.15 K (Hartree): -421.800126
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1696.2609934941
Atomization energy at 298.15 K (kcal/mol): -1704.5899204511
Atomization enthalpy at 298.15 K (kcal/mol): -1714.072836459
Atomization free energy at 298.15 K (kcal/mol): -1584.1006623431