Molecule SMILES: O=C1CC2N=COC2O1
Rotational constants A, B, C (GHz): 3.59173, 1.52222, 1.28023
Dipole moment mu (Debye): 3.3763
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 944.7816
Zero-point vibrational energy (Hartree): 0.103549
Internal energy at 0 K (Hartree): -473.887225
Internal energy at 298.15 K (Hartree): -473.880769
Enthalpy at 298.15 K (Hartree): -473.879824
Free energy at 298.15 K (Hartree): -473.918667
Heat capacity at 298.15 K (cal/mol K): 24.44
Atomization energy at 0 K (kcal/mol): -1489.9586246181
Atomization energy at 298.15 K (kcal/mol): -1498.350302475
Atomization enthalpy at 298.15 K (kcal/mol): -1506.053602959
Atomization free energy at 298.15 K (kcal/mol): -1393.0411145861