Molecule SMILES: C1CC12CCNC2=O
Rotational constants A, B, C (GHz): 3.07176, 2.27478, 1.49868
Dipole moment mu (Debye): 3.6523
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 860.2162
Zero-point vibrational energy (Hartree): 0.144627
Internal energy at 0 K (Hartree): -363.903291
Internal energy at 298.15 K (Hartree): -363.896167
Enthalpy at 298.15 K (Hartree): -363.895223
Free energy at 298.15 K (Hartree): -363.934626
Heat capacity at 298.15 K (cal/mol K): 27.346
Atomization energy at 0 K (kcal/mol): -1676.554700858
Atomization energy at 298.15 K (kcal/mol): -1687.193488444
Atomization enthalpy at 298.15 K (kcal/mol): -1696.677031961
Atomization free energy at 298.15 K (kcal/mol): -1562.467289568