Molecule SMILES: O=C1NC2C(C12)N1CC1
Rotational constants A, B, C (GHz): 4.56143, 1.02161, 0.93223
Dipole moment mu (Debye): 3.4983
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1249.4044
Zero-point vibrational energy (Hartree): 0.136577
Internal energy at 0 K (Hartree): -417.955129
Internal energy at 298.15 K (Hartree): -417.947492
Enthalpy at 298.15 K (Hartree): -417.946548
Free energy at 298.15 K (Hartree): -417.987605
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1656.631290108
Atomization energy at 298.15 K (kcal/mol): -1666.948165577
Atomization enthalpy at 298.15 K (kcal/mol): -1676.431081585
Atomization free energy at 298.15 K (kcal/mol): -1540.510122149