Molecule SMILES: CN=C1OC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.09952, 1.44556, 0.99182
Dipole moment mu (Debye): 1.0866
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1104.4254
Zero-point vibrational energy (Hartree): 0.088624
Internal energy at 0 K (Hartree): -489.932555
Internal energy at 298.15 K (Hartree): -489.924696
Enthalpy at 298.15 K (Hartree): -489.923752
Free energy at 298.15 K (Hartree): -489.966265
Heat capacity at 298.15 K (cal/mol K): 27.047
Atomization energy at 0 K (kcal/mol): -1369.799436244
Atomization energy at 298.15 K (kcal/mol): -1376.421538721
Atomization enthalpy at 298.15 K (kcal/mol): -1383.532470709
Atomization free energy at 298.15 K (kcal/mol): -1280.682490591