Molecule SMILES: CC1OC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.07635, 1.6221, 1.59695
Dipole moment mu (Debye): 2.1479
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 925.2679
Zero-point vibrational energy (Hartree): 0.135836
Internal energy at 0 K (Hartree): -458.918216
Internal energy at 298.15 K (Hartree): -458.910947
Enthalpy at 298.15 K (Hartree): -458.910003
Free energy at 298.15 K (Hartree): -458.950201
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1657.667307467
Atomization energy at 298.15 K (kcal/mol): -1668.2151062481
Atomization enthalpy at 298.15 K (kcal/mol): -1677.6980222561
Atomization free energy at 298.15 K (kcal/mol): -1541.3421990831