Molecule SMILES: O=C1C2NC2C2CC1O2
Rotational constants A, B, C (GHz): 2.47021, 2.14058, 1.48343
Dipole moment mu (Debye): 3.3375
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 891.6863
Zero-point vibrational energy (Hartree): 0.126879
Internal energy at 0 K (Hartree): -437.850676
Internal energy at 298.15 K (Hartree): -437.844174
Enthalpy at 298.15 K (Hartree): -437.84323
Free energy at 298.15 K (Hartree): -437.881479
Heat capacity at 298.15 K (cal/mol K): 26.405
Atomization energy at 0 K (kcal/mol): -1603.3570310261
Atomization energy at 298.15 K (kcal/mol): -1613.4975764661
Atomization enthalpy at 298.15 K (kcal/mol): -1622.387496469
Atomization free energy at 298.15 K (kcal/mol): -1492.9236046431