Molecule SMILES: C1OC2CC3NC3C1O2
Rotational constants A, B, C (GHz): 2.94627, 1.90005, 1.58279
Dipole moment mu (Debye): 2.4456
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 894.9307
Zero-point vibrational energy (Hartree): 0.151711
Internal energy at 0 K (Hartree): -439.06933
Internal energy at 298.15 K (Hartree): -439.062849
Enthalpy at 298.15 K (Hartree): -439.061904
Free energy at 298.15 K (Hartree): -439.099983
Heat capacity at 298.15 K (cal/mol K): 26.809
Atomization energy at 0 K (kcal/mol): -1740.221763998
Atomization energy at 298.15 K (kcal/mol): -1752.1525926151
Atomization enthalpy at 298.15 K (kcal/mol): -1762.227877119
Atomization free energy at 298.15 K (kcal/mol): -1616.323249493