Molecule SMILES: OC1C2CNC(=O)NC12
Rotational constants A, B, C (GHz): 2.72976, 1.52072, 1.41166
Dipole moment mu (Debye): 3.8402
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 986.1664
Zero-point vibrational energy (Hartree): 0.139401
Internal energy at 0 K (Hartree): -455.168717
Internal energy at 298.15 K (Hartree): -455.161207
Enthalpy at 298.15 K (Hartree): -455.160263
Free energy at 298.15 K (Hartree): -455.200581
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1653.9838296371
Atomization energy at 298.15 K (kcal/mol): -1664.37977124
Atomization enthalpy at 298.15 K (kcal/mol): -1673.862687248
Atomization free energy at 298.15 K (kcal/mol): -1537.222602498