Molecule SMILES: CC12CCC1OCOC2
Rotational constants A, B, C (GHz): 2.41427, 1.66036, 1.46532
Dipole moment mu (Debye): 1.0863
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1036.323
Zero-point vibrational energy (Hartree): 0.18379
Internal energy at 0 K (Hartree): -424.21779
Internal energy at 298.15 K (Hartree): -424.209505
Enthalpy at 298.15 K (Hartree): -424.208561
Free energy at 298.15 K (Hartree): -424.250402
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1981.6433015681
Atomization energy at 298.15 K (kcal/mol): -1995.10838969
Atomization enthalpy at 298.15 K (kcal/mol): -2006.963289718
Atomization free energy at 298.15 K (kcal/mol): -1839.2257414551