Molecule SMILES: O=CN1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.96594, 1.39855, 1.09726
Dipole moment mu (Debye): 4.7864
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1070.3098
Zero-point vibrational energy (Hartree): 0.113698
Internal energy at 0 K (Hartree): -453.960298
Internal energy at 298.15 K (Hartree): -453.952764
Enthalpy at 298.15 K (Hartree): -453.95182
Free energy at 298.15 K (Hartree): -453.99308
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1523.54165128
Atomization energy at 298.15 K (kcal/mol): -1532.145427179
Atomization enthalpy at 298.15 K (kcal/mol): -1540.442351177
Atomization free energy at 298.15 K (kcal/mol): -1420.727439175