Molecule SMILES: C#CCCC1COCO1
Rotational constants A, B, C (GHz): 5.39744, 0.70754, 0.66659
Dipole moment mu (Debye): 0.9205
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1662.159
Zero-point vibrational energy (Hartree): 0.158478
Internal energy at 0 K (Hartree): -422.991372
Internal energy at 298.15 K (Hartree): -422.982159
Enthalpy at 298.15 K (Hartree): -422.981215
Free energy at 298.15 K (Hartree): -423.026675
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1839.9065887201
Atomization energy at 298.15 K (kcal/mol): -1851.0122430021
Atomization enthalpy at 298.15 K (kcal/mol): -1861.6811510201
Atomization free energy at 298.15 K (kcal/mol): -1712.5486170981