Molecule SMILES: CCC1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.03463, 1.27658, 1.21809
Dipole moment mu (Debye): 1.4657
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1189.4532
Zero-point vibrational energy (Hartree): 0.208669
Internal energy at 0 K (Hartree): -388.315234
Internal energy at 298.15 K (Hartree): -388.30706
Enthalpy at 298.15 K (Hartree): -388.306116
Free energy at 298.15 K (Hartree): -388.347917
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -2179.123521413
Atomization energy at 298.15 K (kcal/mol): -2194.435996031
Atomization enthalpy at 298.15 K (kcal/mol): -2207.476888069
Atomization free energy at 298.15 K (kcal/mol): -2023.635576339