Molecule SMILES: CC12C3OC1C1OC3C21
Rotational constants A, B, C (GHz): 3.20066, 1.90547, 1.72451
Dipole moment mu (Debye): 2.9874
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 857.7318
Zero-point vibrational energy (Hartree): 0.137031
Internal energy at 0 K (Hartree): -421.736555
Internal energy at 298.15 K (Hartree): -421.73022
Enthalpy at 298.15 K (Hartree): -421.729276
Free energy at 298.15 K (Hartree): -421.766912
Heat capacity at 298.15 K (cal/mol K): 26.526
Atomization energy at 0 K (kcal/mol): -1680.3492477811
Atomization energy at 298.15 K (kcal/mol): -1691.483767477
Atomization enthalpy at 298.15 K (kcal/mol): -1700.9666834851
Atomization free energy at 298.15 K (kcal/mol): -1563.258578417