Molecule SMILES: N=C1OCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.09891, 1.53777, 1.11129
Dipole moment mu (Debye): 4.4772
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1030.196
Zero-point vibrational energy (Hartree): 0.100567
Internal energy at 0 K (Hartree): -473.814927
Internal energy at 298.15 K (Hartree): -473.807362
Enthalpy at 298.15 K (Hartree): -473.806418
Free energy at 298.15 K (Hartree): -473.847725
Heat capacity at 298.15 K (cal/mol K): 27.538
Atomization energy at 0 K (kcal/mol): -1444.5909789361
Atomization energy at 298.15 K (kcal/mol): -1452.2867493121
Atomization enthalpy at 298.15 K (kcal/mol): -1459.990677305
Atomization free energy at 298.15 K (kcal/mol): -1348.5243711081