Molecule SMILES: O=CNC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.62993, 1.10938, 1.05805
Dipole moment mu (Debye): 4.0143
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1194.4679
Zero-point vibrational energy (Hartree): 0.161452
Internal energy at 0 K (Hartree): -419.211988
Internal energy at 298.15 K (Hartree): -419.203888
Enthalpy at 298.15 K (Hartree): -419.202944
Free energy at 298.15 K (Hartree): -419.245218
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1817.4700044251
Atomization energy at 298.15 K (kcal/mol): -1829.273448715
Atomization enthalpy at 298.15 K (kcal/mol): -1839.942356733
Atomization free energy at 298.15 K (kcal/mol): -1688.4510164801