Molecule SMILES: OC12C3C1C1OC3C2O1
Rotational constants A, B, C (GHz): 3.53102, 1.87355, 1.70164
Dipole moment mu (Debye): 1.4756
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 810.2157
Zero-point vibrational energy (Hartree): 0.114682
Internal energy at 0 K (Hartree): -457.722052
Internal energy at 298.15 K (Hartree): -457.716217
Enthalpy at 298.15 K (Hartree): -457.715273
Free energy at 298.15 K (Hartree): -457.751949
Heat capacity at 298.15 K (cal/mol K): 24.923
Atomization energy at 0 K (kcal/mol): -1534.9152519051
Atomization energy at 298.15 K (kcal/mol): -1544.585793104
Atomization enthalpy at 298.15 K (kcal/mol): -1552.882717102
Atomization free energy at 298.15 K (kcal/mol): -1430.650866501