Molecule SMILES: CC12C3OC11COC2C31
Rotational constants A, B, C (GHz): 2.60851, 2.10153, 1.75844
Dipole moment mu (Debye): 1.1391
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 858.0064
Zero-point vibrational energy (Hartree): 0.136017
Internal energy at 0 K (Hartree): -421.704612
Internal energy at 298.15 K (Hartree): -421.697819
Enthalpy at 298.15 K (Hartree): -421.696874
Free energy at 298.15 K (Hartree): -421.735363
Heat capacity at 298.15 K (cal/mol K): 27.891
Atomization energy at 0 K (kcal/mol): -1660.3047277941
Atomization energy at 298.15 K (kcal/mol): -1671.151848368
Atomization enthalpy at 298.15 K (kcal/mol): -1680.634136867
Atomization free energy at 298.15 K (kcal/mol): -1543.461296976