Molecule SMILES: CC1OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.67037, 2.26612, 1.92943
Dipole moment mu (Debye): 2.6737
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 752.2733
Zero-point vibrational energy (Hartree): 0.130369
Internal energy at 0 K (Hartree): -383.664251
Internal energy at 298.15 K (Hartree): -383.657757
Enthalpy at 298.15 K (Hartree): -383.656813
Free energy at 298.15 K (Hartree): -383.694585
Heat capacity at 298.15 K (cal/mol K): 25.672
Atomization energy at 0 K (kcal/mol): -1538.825887993
Atomization energy at 298.15 K (kcal/mol): -1548.971453505
Atomization enthalpy at 298.15 K (kcal/mol): -1557.862001017
Atomization free energy at 298.15 K (kcal/mol): -1430.847904327