Molecule SMILES: CC1NC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.66746, 2.01098, 1.50022
Dipole moment mu (Debye): 4.9721
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 850.1972
Zero-point vibrational energy (Hartree): 0.132236
Internal energy at 0 K (Hartree): -379.943246
Internal energy at 298.15 K (Hartree): -379.936175
Enthalpy at 298.15 K (Hartree): -379.935231
Free energy at 298.15 K (Hartree): -379.974482
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1553.022651609
Atomization energy at 298.15 K (kcal/mol): -1562.805516919
Atomization enthalpy at 298.15 K (kcal/mol): -1571.696064431
Atomization free energy at 298.15 K (kcal/mol): -1445.250490895