Molecule SMILES: CNC(=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.08625, 1.21168, 1.01518
Dipole moment mu (Debye): 4.4628
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1225.9737
Zero-point vibrational energy (Hartree): 0.160579
Internal energy at 0 K (Hartree): -419.193171
Internal energy at 298.15 K (Hartree): -419.184448
Enthalpy at 298.15 K (Hartree): -419.183504
Free energy at 298.15 K (Hartree): -419.227307
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1805.662167572
Atomization energy at 298.15 K (kcal/mol): -1817.074673755
Atomization enthalpy at 298.15 K (kcal/mol): -1827.743581773
Atomization free energy at 298.15 K (kcal/mol): -1677.211702781