Molecule SMILES: C1OC1C12OC3CC1C23
Rotational constants A, B, C (GHz): 4.45846, 1.25271, 1.20128
Dipole moment mu (Debye): 2.4131
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1064.9375
Zero-point vibrational energy (Hartree): 0.136094
Internal energy at 0 K (Hartree): -421.727526
Internal energy at 298.15 K (Hartree): -421.720483
Enthalpy at 298.15 K (Hartree): -421.719539
Free energy at 298.15 K (Hartree): -421.759378
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1674.6834690201
Atomization energy at 298.15 K (kcal/mol): -1685.373712344
Atomization enthalpy at 298.15 K (kcal/mol): -1694.856628352
Atomization free energy at 298.15 K (kcal/mol): -1558.530925611