Molecule SMILES: CC1OCC2CCC1C2
Rotational constants A, B, C (GHz): 2.58122, 1.64826, 1.44634
Dipole moment mu (Debye): 1.241
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1056.5804
Zero-point vibrational energy (Hartree): 0.209683
Internal energy at 0 K (Hartree): -388.318582
Internal energy at 298.15 K (Hartree): -388.310735
Enthalpy at 298.15 K (Hartree): -388.309791
Free energy at 298.15 K (Hartree): -388.350401
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -2181.224421545
Atomization energy at 298.15 K (kcal/mol): -2196.7420916061
Atomization enthalpy at 298.15 K (kcal/mol): -2209.782983644
Atomization free energy at 298.15 K (kcal/mol): -2025.194308695