Molecule SMILES: CC12CCOC1OCC2
Rotational constants A, B, C (GHz): 2.08483, 1.94812, 1.45962
Dipole moment mu (Debye): 2.7718
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1024.0165
Zero-point vibrational energy (Hartree): 0.185001
Internal energy at 0 K (Hartree): -424.251748
Internal energy at 298.15 K (Hartree): -424.243738
Enthalpy at 298.15 K (Hartree): -424.242794
Free energy at 298.15 K (Hartree): -424.284466
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -2002.9522521901
Atomization energy at 298.15 K (kcal/mol): -2016.589905287
Atomization enthalpy at 298.15 K (kcal/mol): -2028.4448053151
Atomization free energy at 298.15 K (kcal/mol): -1860.601208031