Molecule SMILES: CC12CCOC1COC2
Rotational constants A, B, C (GHz): 2.28353, 1.78383, 1.36944
Dipole moment mu (Debye): 1.672
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1043.1857
Zero-point vibrational energy (Hartree): 0.18483
Internal energy at 0 K (Hartree): -424.24103
Internal energy at 298.15 K (Hartree): -424.233064
Enthalpy at 298.15 K (Hartree): -424.23212
Free energy at 298.15 K (Hartree): -424.273358
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1996.2266107281
Atomization energy at 298.15 K (kcal/mol): -2009.8918742211
Atomization enthalpy at 298.15 K (kcal/mol): -2021.7467742491
Atomization free energy at 298.15 K (kcal/mol): -1853.630838059