Molecule SMILES: C1CC12C(=O)CN2
Rotational constants A, B, C (GHz): 4.16533, 2.76742, 1.9483
Dipole moment mu (Debye): 2.4703
Isotropic polarizability alpha (Bohr^3): 59.03
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 671.9779
Zero-point vibrational energy (Hartree): 0.113429
Internal energy at 0 K (Hartree): -324.552283
Internal energy at 298.15 K (Hartree): -324.545877
Enthalpy at 298.15 K (Hartree): -324.544932
Free energy at 298.15 K (Hartree): -324.582574
Heat capacity at 298.15 K (cal/mol K): 23.835
Atomization energy at 0 K (kcal/mol): -1360.484692648
Atomization energy at 298.15 K (kcal/mol): -1368.907745955
Atomization enthalpy at 298.15 K (kcal/mol): -1376.612301457
Atomization free energy at 298.15 K (kcal/mol): -1268.240242139