Molecule SMILES: C1CC2C3OC22C1OC32
Rotational constants A, B, C (GHz): 2.26484, 1.80581, 1.61555
Dipole moment mu (Debye): 1.9451
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 943.4892
Zero-point vibrational energy (Hartree): 0.137269
Internal energy at 0 K (Hartree): -421.828121
Internal energy at 298.15 K (Hartree): -421.820854
Enthalpy at 298.15 K (Hartree): -421.81991
Free energy at 298.15 K (Hartree): -421.859807
Heat capacity at 298.15 K (cal/mol K): 28.41
Atomization energy at 0 K (kcal/mol): -1737.8077368751
Atomization energy at 298.15 K (kcal/mol): -1748.357418183
Atomization enthalpy at 298.15 K (kcal/mol): -1757.840334191
Atomization free energy at 298.15 K (kcal/mol): -1621.551026972