Molecule SMILES: C(COC(=N)NC=O)O
Rotational constants A, B, C (GHz): 2.12036, 1.42537, 0.93036
Dipole moment mu (Debye): 4.2139
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1241.7207
Zero-point vibrational energy (Hartree): 0.135478
Internal energy at 0 K (Hartree): -492.305851
Internal energy at 298.15 K (Hartree): -492.296554
Enthalpy at 298.15 K (Hartree): -492.295609
Free energy at 298.15 K (Hartree): -492.341057
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1603.3607960801
Atomization energy at 298.15 K (kcal/mol): -1612.634751591
Atomization enthalpy at 298.15 K (kcal/mol): -1622.11704009
Atomization free energy at 298.15 K (kcal/mol): -1488.4406803471