Molecule SMILES: CC12CC1C1OCOC21
Rotational constants A, B, C (GHz): 3.40582, 1.50166, 1.29607
Dipole moment mu (Debye): 1.4362
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1034.6719
Zero-point vibrational energy (Hartree): 0.160416
Internal energy at 0 K (Hartree): -422.997493
Internal energy at 298.15 K (Hartree): -422.989904
Enthalpy at 298.15 K (Hartree): -422.98896
Free energy at 298.15 K (Hartree): -423.029354
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1843.7475713091
Atomization energy at 298.15 K (kcal/mol): -1855.8723002071
Atomization enthalpy at 298.15 K (kcal/mol): -1866.5412082251
Atomization free energy at 298.15 K (kcal/mol): -1714.2297137091