Molecule SMILES: O=C1NCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.05385, 1.51081, 1.09731
Dipole moment mu (Debye): 6.8767
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1052.7056
Zero-point vibrational energy (Hartree): 0.113886
Internal energy at 0 K (Hartree): -453.961146
Internal energy at 298.15 K (Hartree): -453.953434
Enthalpy at 298.15 K (Hartree): -453.95249
Free energy at 298.15 K (Hartree): -453.993874
Heat capacity at 298.15 K (cal/mol K): 28.532
Atomization energy at 0 K (kcal/mol): -1524.073778912
Atomization energy at 298.15 K (kcal/mol): -1532.565858209
Atomization enthalpy at 298.15 K (kcal/mol): -1540.862782207
Atomization free energy at 298.15 K (kcal/mol): -1421.2256813211