Molecule SMILES: OCC#CC1COCO1
Rotational constants A, B, C (GHz): 4.18351, 0.68524, 0.66434
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1700.9869
Zero-point vibrational energy (Hartree): 0.135508
Internal energy at 0 K (Hartree): -458.913635
Internal energy at 298.15 K (Hartree): -458.904397
Enthalpy at 298.15 K (Hartree): -458.903453
Free energy at 298.15 K (Hartree): -458.950292
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1654.7926887381
Atomization energy at 298.15 K (kcal/mol): -1664.104922298
Atomization enthalpy at 298.15 K (kcal/mol): -1673.587838306
Atomization free energy at 298.15 K (kcal/mol): -1541.3993024021