Molecule SMILES: O=C1NC2CC1NC2=O
Rotational constants A, B, C (GHz): 3.03621, 1.54107, 1.50029
Dipole moment mu (Debye): 2.43
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 919.3481
Zero-point vibrational energy (Hartree): 0.116424
Internal energy at 0 K (Hartree): -454.011435
Internal energy at 298.15 K (Hartree): -454.00487
Enthalpy at 298.15 K (Hartree): -454.003925
Free energy at 298.15 K (Hartree): -454.042331
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1555.6305790131
Atomization energy at 298.15 K (kcal/mol): -1564.842411133
Atomization enthalpy at 298.15 K (kcal/mol): -1573.138707622
Atomization free energy at 298.15 K (kcal/mol): -1451.632884934