Molecule SMILES: O=C1NCC2CC3C2N13
Rotational constants A, B, C (GHz): 2.75012, 2.00125, 1.48818
Dipole moment mu (Debye): 4.9352
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 903.393
Zero-point vibrational energy (Hartree): 0.139762
Internal energy at 0 K (Hartree): -418.007736
Internal energy at 298.15 K (Hartree): -418.001076
Enthalpy at 298.15 K (Hartree): -418.000132
Free energy at 298.15 K (Hartree): -418.03872
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1689.6426560711
Atomization energy at 298.15 K (kcal/mol): -1700.572607833
Atomization enthalpy at 298.15 K (kcal/mol): -1710.055523841
Atomization free energy at 298.15 K (kcal/mol): -1572.5852446841