Molecule SMILES: O=CNC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 5.29966, 0.76257, 0.7515
Dipole moment mu (Debye): 2.8464
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1535.9279
Zero-point vibrational energy (Hartree): 0.159942
Internal energy at 0 K (Hartree): -419.192942
Internal energy at 298.15 K (Hartree): -419.184231
Enthalpy at 298.15 K (Hartree): -419.183287
Free energy at 298.15 K (Hartree): -419.227462
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1805.5184680111
Atomization energy at 298.15 K (kcal/mol): -1816.9385043021
Atomization enthalpy at 298.15 K (kcal/mol): -1827.60741232
Atomization free energy at 298.15 K (kcal/mol): -1677.308966676