Molecule SMILES: O=CN1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 3.1328, 1.31161, 0.99525
Dipole moment mu (Debye): 5.9169
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1132.5895
Zero-point vibrational energy (Hartree): 0.113682
Internal energy at 0 K (Hartree): -453.973158
Internal energy at 298.15 K (Hartree): -453.965526
Enthalpy at 298.15 K (Hartree): -453.964582
Free energy at 298.15 K (Hartree): -454.005778
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1531.61141702
Atomization energy at 298.15 K (kcal/mol): -1540.1536970371
Atomization enthalpy at 298.15 K (kcal/mol): -1548.450621035
Atomization free energy at 298.15 K (kcal/mol): -1428.695548457