Molecule SMILES: CC1C2CC11OCOC21
Rotational constants A, B, C (GHz): 2.93115, 1.58476, 1.44691
Dipole moment mu (Debye): 0.8881
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1000.5495
Zero-point vibrational energy (Hartree): 0.160243
Internal energy at 0 K (Hartree): -422.940413
Internal energy at 298.15 K (Hartree): -422.932905
Enthalpy at 298.15 K (Hartree): -422.931961
Free energy at 298.15 K (Hartree): -422.972438
Heat capacity at 298.15 K (cal/mol K): 29.739
Atomization energy at 0 K (kcal/mol): -1807.929357589
Atomization energy at 298.15 K (kcal/mol): -1820.1049147161
Atomization enthalpy at 298.15 K (kcal/mol): -1830.7738227341
Atomization free energy at 298.15 K (kcal/mol): -1678.5144114651