Molecule SMILES: CC1NCC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.12122, 1.39697, 1.07318
Dipole moment mu (Debye): 3.4999
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1140.0262
Zero-point vibrational energy (Hartree): 0.160712
Internal energy at 0 K (Hartree): -419.198261
Internal energy at 298.15 K (Hartree): -419.190069
Enthalpy at 298.15 K (Hartree): -419.189125
Free energy at 298.15 K (Hartree): -419.230996
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1808.856188382
Atomization energy at 298.15 K (kcal/mol): -1820.601901844
Atomization enthalpy at 298.15 K (kcal/mol): -1831.270809862
Atomization free energy at 298.15 K (kcal/mol): -1679.526583482