Molecule SMILES: CCN1C(=O)C2CC12C
Rotational constants A, B, C (GHz): 1.92726, 1.71146, 1.19639
Dipole moment mu (Debye): 3.9212
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1152.1381
Zero-point vibrational energy (Hartree): 0.169826
Internal energy at 0 K (Hartree): -403.153143
Internal energy at 298.15 K (Hartree): -403.143848
Enthalpy at 298.15 K (Hartree): -403.142904
Free energy at 298.15 K (Hartree): -403.187409
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -1929.148408664
Atomization energy at 298.15 K (kcal/mol): -1941.091159952
Atomization enthalpy at 298.15 K (kcal/mol): -1952.353063975
Atomization free energy at 298.15 K (kcal/mol): -1794.402146076