Molecule SMILES: C1NC23COC2COC13
Rotational constants A, B, C (GHz): 2.563, 1.99667, 1.41719
Dipole moment mu (Debye): 2.0626
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 943.6506
Zero-point vibrational energy (Hartree): 0.149818
Internal energy at 0 K (Hartree): -439.035757
Internal energy at 298.15 K (Hartree): -439.028648
Enthalpy at 298.15 K (Hartree): -439.027704
Free energy at 298.15 K (Hartree): -439.067412
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1719.154404341
Atomization energy at 298.15 K (kcal/mol): -1730.691157306
Atomization enthalpy at 298.15 K (kcal/mol): -1740.7670693191
Atomization free energy at 298.15 K (kcal/mol): -1595.884653854