Molecule SMILES: OCCC1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.91536, 0.82885, 0.71466
Dipole moment mu (Debye): 4.0938
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1530.541
Zero-point vibrational energy (Hartree): 0.148615
Internal energy at 0 K (Hartree): -476.270041
Internal energy at 298.15 K (Hartree): -476.261124
Enthalpy at 298.15 K (Hartree): -476.26018
Free energy at 298.15 K (Hartree): -476.304584
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1729.4938701341
Atomization energy at 298.15 K (kcal/mol): -1739.895459318
Atomization enthalpy at 298.15 K (kcal/mol): -1749.971371331
Atomization free energy at 298.15 K (kcal/mol): -1607.780341967