Molecule SMILES: OC1C2C3OC2C(O)C13
Rotational constants A, B, C (GHz): 3.43055, 1.53419, 1.31351
Dipole moment mu (Debye): 1.773
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 969.353
Zero-point vibrational energy (Hartree): 0.137629
Internal energy at 0 K (Hartree): -458.906059
Internal energy at 298.15 K (Hartree): -458.899231
Enthalpy at 298.15 K (Hartree): -458.898287
Free energy at 298.15 K (Hartree): -458.936936
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1650.0386805541
Atomization energy at 298.15 K (kcal/mol): -1660.863210804
Atomization enthalpy at 298.15 K (kcal/mol): -1670.346126812
Atomization free energy at 298.15 K (kcal/mol): -1533.018292198