Molecule SMILES: C1OC2CN3C1C3CO2
Rotational constants A, B, C (GHz): 2.36797, 2.22025, 1.83608
Dipole moment mu (Debye): 1.3033
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 856.9324
Zero-point vibrational energy (Hartree): 0.151547
Internal energy at 0 K (Hartree): -439.060025
Internal energy at 298.15 K (Hartree): -439.053349
Enthalpy at 298.15 K (Hartree): -439.052405
Free energy at 298.15 K (Hartree): -439.091102
Heat capacity at 298.15 K (cal/mol K): 26.766
Atomization energy at 0 K (kcal/mol): -1734.382792753
Atomization energy at 298.15 K (kcal/mol): -1746.1912571151
Atomization enthalpy at 298.15 K (kcal/mol): -1756.267169128
Atomization free energy at 298.15 K (kcal/mol): -1610.750342064