Molecule SMILES: O=C1CNC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.02577, 1.4958, 1.16092
Dipole moment mu (Debye): 1.6694
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1021.7463
Zero-point vibrational energy (Hartree): 0.114742
Internal energy at 0 K (Hartree): -453.971702
Internal energy at 298.15 K (Hartree): -453.964332
Enthalpy at 298.15 K (Hartree): -453.963388
Free energy at 298.15 K (Hartree): -454.003808
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1530.697763916
Atomization energy at 298.15 K (kcal/mol): -1539.404451291
Atomization enthalpy at 298.15 K (kcal/mol): -1547.701375289
Atomization free energy at 298.15 K (kcal/mol): -1427.459355727