Molecule SMILES: CC1CCOCC2CC12
Rotational constants A, B, C (GHz): 2.02579, 1.80737, 1.21218
Dipole moment mu (Debye): 1.3158
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1139.1459
Zero-point vibrational energy (Hartree): 0.208424
Internal energy at 0 K (Hartree): -388.280776
Internal energy at 298.15 K (Hartree): -388.272431
Enthalpy at 298.15 K (Hartree): -388.271487
Free energy at 298.15 K (Hartree): -388.313076
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -2157.5008162911
Atomization energy at 298.15 K (kcal/mol): -2172.70598687
Atomization enthalpy at 298.15 K (kcal/mol): -2185.746878908
Atomization free energy at 298.15 K (kcal/mol): -2001.7725352701