Molecule SMILES: CC1NC(=O)CN2CC12
Rotational constants A, B, C (GHz): 2.40636, 1.67449, 1.13454
Dipole moment mu (Debye): 3.8182
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1103.2383
Zero-point vibrational energy (Hartree): 0.161177
Internal energy at 0 K (Hartree): -419.224362
Internal energy at 298.15 K (Hartree): -419.216233
Enthalpy at 298.15 K (Hartree): -419.215289
Free energy at 298.15 K (Hartree): -419.256986
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1825.234800791
Atomization energy at 298.15 K (kcal/mol): -1837.02004732
Atomization enthalpy at 298.15 K (kcal/mol): -1847.688955338
Atomization free energy at 298.15 K (kcal/mol): -1695.835542392