Molecule SMILES: CN1CC2NC(C=O)C12
Rotational constants A, B, C (GHz): 2.49045, 1.45906, 1.04702
Dipole moment mu (Debye): 3.6211
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1172.4079
Zero-point vibrational energy (Hartree): 0.158622
Internal energy at 0 K (Hartree): -419.151059
Internal energy at 298.15 K (Hartree): -419.142421
Enthalpy at 298.15 K (Hartree): -419.141477
Free energy at 298.15 K (Hartree): -419.184987
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1779.236508564
Atomization energy at 298.15 K (kcal/mol): -1790.702353012
Atomization enthalpy at 298.15 K (kcal/mol): -1801.37126103
Atomization free energy at 298.15 K (kcal/mol): -1650.655521901