Molecule SMILES: COC1C2CCCOC12
Rotational constants A, B, C (GHz): 2.53509, 1.46669, 1.31306
Dipole moment mu (Debye): 0.4324
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1107.0097
Zero-point vibrational energy (Hartree): 0.183863
Internal energy at 0 K (Hartree): -424.197189
Internal energy at 298.15 K (Hartree): -424.188634
Enthalpy at 298.15 K (Hartree): -424.18769
Free energy at 298.15 K (Hartree): -424.230361
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1968.7159886591
Atomization energy at 298.15 K (kcal/mol): -1982.0116493511
Atomization enthalpy at 298.15 K (kcal/mol): -1993.866549379
Atomization free energy at 298.15 K (kcal/mol): -1826.6498335861