Molecule SMILES: C#CC#CC1COCO1
Rotational constants A, B, C (GHz): 5.68915, 0.69841, 0.67123
Dipole moment mu (Debye): 1.0354
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1620.0811
Zero-point vibrational energy (Hartree): 0.111815
Internal energy at 0 K (Hartree): -420.560541
Internal energy at 298.15 K (Hartree): -420.552075
Enthalpy at 298.15 K (Hartree): -420.551131
Free energy at 298.15 K (Hartree): -420.595006
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1570.2414985691
Atomization energy at 298.15 K (kcal/mol): -1578.2616910981
Atomization enthalpy at 298.15 K (kcal/mol): -1586.558615096
Atomization free energy at 298.15 K (kcal/mol): -1469.0995979491