Molecule SMILES: OCCOC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.35792, 0.84917, 0.81914
Dipole moment mu (Debye): 1.1555
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1463.7016
Zero-point vibrational energy (Hartree): 0.171283
Internal energy at 0 K (Hartree): -440.191908
Internal energy at 298.15 K (Hartree): -440.183273
Enthalpy at 298.15 K (Hartree): -440.182329
Free energy at 298.15 K (Hartree): -440.226504
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1816.7979422861
Atomization energy at 298.15 K (kcal/mol): -1829.154222005
Atomization enthalpy at 298.15 K (kcal/mol): -1840.416126028
Atomization free energy at 298.15 K (kcal/mol): -1682.002733996