Molecule SMILES: COC1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.18176, 1.3826, 1.22868
Dipole moment mu (Debye): 0.5543
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1117.7311
Zero-point vibrational energy (Hartree): 0.184537
Internal energy at 0 K (Hartree): -424.213398
Internal energy at 298.15 K (Hartree): -424.205317
Enthalpy at 298.15 K (Hartree): -424.204372
Free energy at 298.15 K (Hartree): -424.246024
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1978.88728204
Atomization energy at 298.15 K (kcal/mol): -1992.480381998
Atomization enthalpy at 298.15 K (kcal/mol): -2004.334654517
Atomization free energy at 298.15 K (kcal/mol): -1836.478507053