Molecule SMILES: OCC#CC1CC1C=O
Rotational constants A, B, C (GHz): 3.02934, 0.71246, 0.62372
Dipole moment mu (Debye): 3.5351
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1759.9517
Zero-point vibrational energy (Hartree): 0.133663
Internal energy at 0 K (Hartree): -421.785825
Internal energy at 298.15 K (Hartree): -421.776107
Enthalpy at 298.15 K (Hartree): -421.775163
Free energy at 298.15 K (Hartree): -421.822415
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1711.2666162111
Atomization energy at 298.15 K (kcal/mol): -1720.2782729601
Atomization enthalpy at 298.15 K (kcal/mol): -1729.761188968
Atomization free energy at 298.15 K (kcal/mol): -1598.0872104441