Molecule SMILES: CN=COC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.80749, 0.76817, 0.66577
Dipole moment mu (Debye): 2.9157
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1643.2829
Zero-point vibrational energy (Hartree): 0.122289
Internal energy at 0 K (Hartree): -471.232746
Internal energy at 298.15 K (Hartree): -471.223023
Enthalpy at 298.15 K (Hartree): -471.222078
Free energy at 298.15 K (Hartree): -471.26834
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1545.5584320541
Atomization energy at 298.15 K (kcal/mol): -1553.676515987
Atomization enthalpy at 298.15 K (kcal/mol): -1562.565808481
Atomization free energy at 298.15 K (kcal/mol): -1437.5151874521