Molecule SMILES: CC1CNC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.20567, 1.37283, 1.07737
Dipole moment mu (Debye): 3.8895
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1140.2814
Zero-point vibrational energy (Hartree): 0.162141
Internal energy at 0 K (Hartree): -419.23288
Internal energy at 298.15 K (Hartree): -419.224807
Enthalpy at 298.15 K (Hartree): -419.223862
Free energy at 298.15 K (Hartree): -419.265331
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1830.5799224531
Atomization energy at 298.15 K (kcal/mol): -1842.400309486
Atomization enthalpy at 298.15 K (kcal/mol): -1853.068589995
Atomization free energy at 298.15 K (kcal/mol): -1701.072104997