Molecule SMILES: CC1COCC11COC1
Rotational constants A, B, C (GHz): 2.49399, 1.46705, 1.11408
Dipole moment mu (Debye): 1.7428
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1160.2616
Zero-point vibrational energy (Hartree): 0.183496
Internal energy at 0 K (Hartree): -424.205802
Internal energy at 298.15 K (Hartree): -424.197207
Enthalpy at 298.15 K (Hartree): -424.196263
Free energy at 298.15 K (Hartree): -424.240676
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1974.1207236761
Atomization energy at 298.15 K (kcal/mol): -1987.391284008
Atomization enthalpy at 298.15 K (kcal/mol): -1999.246184036
Atomization free energy at 298.15 K (kcal/mol): -1833.122588921