Molecule SMILES: CC12OCC3NC1C23O
Rotational constants A, B, C (GHz): 2.26211, 1.95043, 1.58996
Dipole moment mu (Debye): 3.1671
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 943.7556
Zero-point vibrational energy (Hartree): 0.148127
Internal energy at 0 K (Hartree): -439.025957
Internal energy at 298.15 K (Hartree): -439.018224
Enthalpy at 298.15 K (Hartree): -439.017279
Free energy at 298.15 K (Hartree): -439.057576
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1713.0048161411
Atomization energy at 298.15 K (kcal/mol): -1724.15000349
Atomization enthalpy at 298.15 K (kcal/mol): -1734.225287994
Atomization free energy at 298.15 K (kcal/mol): -1589.71247533