Molecule SMILES: OC1CNC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.43124, 1.83555, 1.38679
Dipole moment mu (Debye): 3.7575
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 961.9865
Zero-point vibrational energy (Hartree): 0.138429
Internal energy at 0 K (Hartree): -455.1554
Internal energy at 298.15 K (Hartree): -455.147768
Enthalpy at 298.15 K (Hartree): -455.146824
Free energy at 298.15 K (Hartree): -455.187461
Heat capacity at 298.15 K (cal/mol K): 29.785
Atomization energy at 0 K (kcal/mol): -1645.627292284
Atomization energy at 298.15 K (kcal/mol): -1655.946677789
Atomization enthalpy at 298.15 K (kcal/mol): -1665.429593797
Atomization free energy at 298.15 K (kcal/mol): -1528.989684418