Molecule SMILES: CC1OC2COC(C)C12
Rotational constants A, B, C (GHz): 2.20319, 1.83195, 1.29349
Dipole moment mu (Debye): 2.0082
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1074.1367
Zero-point vibrational energy (Hartree): 0.183454
Internal energy at 0 K (Hartree): -424.222526
Internal energy at 298.15 K (Hartree): -424.214205
Enthalpy at 298.15 K (Hartree): -424.21326
Free energy at 298.15 K (Hartree): -424.255113
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1984.6151841921
Atomization energy at 298.15 K (kcal/mol): -1998.05768199
Atomization enthalpy at 298.15 K (kcal/mol): -2009.911954509
Atomization free energy at 298.15 K (kcal/mol): -1842.181936354