Molecule SMILES: CN1CC2COC(C1)O2
Rotational constants A, B, C (GHz): 2.96927, 1.5526, 1.39663
Dipole moment mu (Debye): 1.7212
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1024.5754
Zero-point vibrational energy (Hartree): 0.173769
Internal energy at 0 K (Hartree): -440.283706
Internal energy at 298.15 K (Hartree): -440.27625
Enthalpy at 298.15 K (Hartree): -440.275306
Free energy at 298.15 K (Hartree): -440.31533
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1874.402013468
Atomization energy at 298.15 K (kcal/mol): -1887.498126298
Atomization enthalpy at 298.15 K (kcal/mol): -1898.760030321
Atomization free energy at 298.15 K (kcal/mol): -1737.74184843