Molecule SMILES: O=CC1CC11COC1
Rotational constants A, B, C (GHz): 4.3768, 1.28975, 1.18069
Dipole moment mu (Debye): 2.6741
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1026.7215
Zero-point vibrational energy (Hartree): 0.129407
Internal energy at 0 K (Hartree): -383.707903
Internal energy at 298.15 K (Hartree): -383.700324
Enthalpy at 298.15 K (Hartree): -383.69938
Free energy at 298.15 K (Hartree): -383.740354
Heat capacity at 298.15 K (cal/mol K): 27.264
Atomization energy at 0 K (kcal/mol): -1566.217910861
Atomization energy at 298.15 K (kcal/mol): -1575.682629108
Atomization enthalpy at 298.15 K (kcal/mol): -1584.57317662
Atomization free energy at 298.15 K (kcal/mol): -1459.5683637481