Molecule SMILES: C(COC(=O)NC=N)O
Rotational constants A, B, C (GHz): 5.02623, 0.69744, 0.63697
Dipole moment mu (Debye): 3.9913
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1710.4305
Zero-point vibrational energy (Hartree): 0.135041
Internal energy at 0 K (Hartree): -492.310402
Internal energy at 298.15 K (Hartree): -492.300518
Enthalpy at 298.15 K (Hartree): -492.299574
Free energy at 298.15 K (Hartree): -492.347118
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1606.2165895391
Atomization energy at 298.15 K (kcal/mol): -1615.122197267
Atomization enthalpy at 298.15 K (kcal/mol): -1624.605113275
Atomization free energy at 298.15 K (kcal/mol): -1492.2440123961