Molecule SMILES: O=C1CC=CCC2OC12
Rotational constants A, B, C (GHz): 2.22731, 1.96673, 1.26145
Dipole moment mu (Debye): 3.9098
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1004.9143
Zero-point vibrational energy (Hartree): 0.136448
Internal energy at 0 K (Hartree): -421.822339
Internal energy at 298.15 K (Hartree): -421.814759
Enthalpy at 298.15 K (Hartree): -421.813815
Free energy at 298.15 K (Hartree): -421.854579
Heat capacity at 298.15 K (cal/mol K): 29.155
Atomization energy at 0 K (kcal/mol): -1734.1794798371
Atomization energy at 298.15 K (kcal/mol): -1744.532750828
Atomization enthalpy at 298.15 K (kcal/mol): -1754.015666836
Atomization free energy at 298.15 K (kcal/mol): -1618.27040992