Molecule SMILES: CC1N2CC11NC(=O)C21
Rotational constants A, B, C (GHz): 3.35199, 1.37433, 1.25717
Dipole moment mu (Debye): 3.6811
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1045.4617
Zero-point vibrational energy (Hartree): 0.135857
Internal energy at 0 K (Hartree): -417.866597
Internal energy at 298.15 K (Hartree): -417.859107
Enthalpy at 298.15 K (Hartree): -417.858163
Free energy at 298.15 K (Hartree): -417.89833
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1601.07666332
Atomization energy at 298.15 K (kcal/mol): -1611.485782612
Atomization enthalpy at 298.15 K (kcal/mol): -1620.96869862
Atomization free energy at 298.15 K (kcal/mol): -1484.489256174