Molecule SMILES: C1CN1C2COCOC2
Rotational constants A, B, C (GHz): 3.83829, 1.08732, 0.90337
Dipole moment mu (Debye): 1.6229
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1298.2704
Zero-point vibrational energy (Hartree): 0.172798
Internal energy at 0 K (Hartree): -440.247067
Internal energy at 298.15 K (Hartree): -440.239053
Enthalpy at 298.15 K (Hartree): -440.238109
Free energy at 298.15 K (Hartree): -440.279867
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1851.4107112171
Atomization energy at 298.15 K (kcal/mol): -1864.1566740251
Atomization enthalpy at 298.15 K (kcal/mol): -1875.418578048
Atomization free energy at 298.15 K (kcal/mol): -1715.488496763