Molecule SMILES: CC1OC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.1267, 1.55441, 1.54519
Dipole moment mu (Debye): 2.4959
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 960.3864
Zero-point vibrational energy (Hartree): 0.148571
Internal energy at 0 K (Hartree): -439.034966
Internal energy at 298.15 K (Hartree): -439.027583
Enthalpy at 298.15 K (Hartree): -439.026639
Free energy at 298.15 K (Hartree): -439.067179
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1718.658044722
Atomization energy at 298.15 K (kcal/mol): -1730.0228602211
Atomization enthalpy at 298.15 K (kcal/mol): -1740.098772234
Atomization free energy at 298.15 K (kcal/mol): -1595.7384442571