Molecule SMILES: C1OC11C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.23313, 2.0654, 1.3255
Dipole moment mu (Debye): 1.4625
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 952.0204
Zero-point vibrational energy (Hartree): 0.110651
Internal energy at 0 K (Hartree): -457.653885
Internal energy at 298.15 K (Hartree): -457.646623
Enthalpy at 298.15 K (Hartree): -457.645679
Free energy at 298.15 K (Hartree): -457.685683
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1492.1398459021
Atomization energy at 298.15 K (kcal/mol): -1500.914931758
Atomization enthalpy at 298.15 K (kcal/mol): -1509.211855756
Atomization free energy at 298.15 K (kcal/mol): -1389.068355107