Molecule SMILES: OCCN1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.18969, 1.04945, 0.97891
Dipole moment mu (Debye): 3.3365
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1233.8275
Zero-point vibrational energy (Hartree): 0.146577
Internal energy at 0 K (Hartree): -438.964616
Internal energy at 298.15 K (Hartree): -438.956601
Enthalpy at 298.15 K (Hartree): -438.955657
Free energy at 298.15 K (Hartree): -438.997845
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1674.512786572
Atomization energy at 298.15 K (kcal/mol): -1685.481016383
Atomization enthalpy at 298.15 K (kcal/mol): -1695.556928396
Atomization free energy at 298.15 K (kcal/mol): -1552.230735251