Molecule SMILES: O=C1OC2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.65398, 1.47936, 1.29744
Dipole moment mu (Debye): 5.5082
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 941.7249
Zero-point vibrational energy (Hartree): 0.115135
Internal energy at 0 K (Hartree): -457.763924
Internal energy at 298.15 K (Hartree): -457.757887
Enthalpy at 298.15 K (Hartree): -457.756942
Free energy at 298.15 K (Hartree): -457.794391
Heat capacity at 298.15 K (cal/mol K): 24.5
Atomization energy at 0 K (kcal/mol): -1561.1903087531
Atomization energy at 298.15 K (kcal/mol): -1570.734093134
Atomization enthalpy at 298.15 K (kcal/mol): -1579.030389623
Atomization free energy at 298.15 K (kcal/mol): -1457.2836034791