Molecule SMILES: N=COC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.3248, 1.17452, 0.9735
Dipole moment mu (Debye): 2.5169
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1185.8225
Zero-point vibrational energy (Hartree): 0.111859
Internal energy at 0 K (Hartree): -453.906456
Internal energy at 298.15 K (Hartree): -453.898321
Enthalpy at 298.15 K (Hartree): -453.897377
Free energy at 298.15 K (Hartree): -453.940556
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1489.755311702
Atomization energy at 298.15 K (kcal/mol): -1497.9819546921
Atomization enthalpy at 298.15 K (kcal/mol): -1506.27887869
Atomization free energy at 298.15 K (kcal/mol): -1387.768156459