Molecule SMILES: CCC1CC2COC12C
Rotational constants A, B, C (GHz): 2.56452, 1.24995, 1.11843
Dipole moment mu (Debye): 1.5248
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1268.6126
Zero-point vibrational energy (Hartree): 0.204953
Internal energy at 0 K (Hartree): -388.27262
Internal energy at 298.15 K (Hartree): -388.263147
Enthalpy at 298.15 K (Hartree): -388.262203
Free energy at 298.15 K (Hartree): -388.306948
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -2152.3828528871
Atomization energy at 298.15 K (kcal/mol): -2166.8801933141
Atomization enthalpy at 298.15 K (kcal/mol): -2179.921085352
Atomization free energy at 298.15 K (kcal/mol): -1997.927160118