Molecule SMILES: C1C23COC12C1OC1C3
Rotational constants A, B, C (GHz): 3.31632, 1.74354, 1.60414
Dipole moment mu (Debye): 1.9612
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 884.4756
Zero-point vibrational energy (Hartree): 0.137319
Internal energy at 0 K (Hartree): -421.749781
Internal energy at 298.15 K (Hartree): -421.743302
Enthalpy at 298.15 K (Hartree): -421.742358
Free energy at 298.15 K (Hartree): -421.780234
Heat capacity at 298.15 K (cal/mol K): 27.063
Atomization energy at 0 K (kcal/mol): -1688.6486818151
Atomization energy at 298.15 K (kcal/mol): -1699.6928402151
Atomization enthalpy at 298.15 K (kcal/mol): -1709.1757562231
Atomization free energy at 298.15 K (kcal/mol): -1571.618253315