Molecule SMILES: CC12C3C1C1OC2OC31
Rotational constants A, B, C (GHz): 2.97274, 1.97448, 1.88454
Dipole moment mu (Debye): 2.2371
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.356
Electronic spatial extent r2 (Bohr^2): 836.0068
Zero-point vibrational energy (Hartree): 0.138303
Internal energy at 0 K (Hartree): -421.800032
Internal energy at 298.15 K (Hartree): -421.793853
Enthalpy at 298.15 K (Hartree): -421.792909
Free energy at 298.15 K (Hartree): -421.830285
Heat capacity at 298.15 K (cal/mol K): 26.082
Atomization energy at 0 K (kcal/mol): -1720.1816365741
Atomization energy at 298.15 K (kcal/mol): -1731.4140476741
Atomization enthalpy at 298.15 K (kcal/mol): -1740.8969636821
Atomization free energy at 298.15 K (kcal/mol): -1603.0257062741