Molecule SMILES: COC1C2CCOC12C
Rotational constants A, B, C (GHz): 2.35539, 1.5084, 1.21171
Dipole moment mu (Debye): 2.2427
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1155.4511
Zero-point vibrational energy (Hartree): 0.18198
Internal energy at 0 K (Hartree): -424.204623
Internal energy at 298.15 K (Hartree): -424.195465
Enthalpy at 298.15 K (Hartree): -424.19452
Free energy at 298.15 K (Hartree): -424.238288
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1973.3808905651
Atomization energy at 298.15 K (kcal/mol): -1986.2981633301
Atomization enthalpy at 298.15 K (kcal/mol): -1998.152435849
Atomization free energy at 298.15 K (kcal/mol): -1831.6240974291