Molecule SMILES: CC1=CCN(C(=O)C1)C
Rotational constants A, B, C (GHz): 2.98364, 1.27731, 0.91451
Dipole moment mu (Debye): 3.452
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1298.7405
Zero-point vibrational energy (Hartree): 0.171149
Internal energy at 0 K (Hartree): -403.205739
Internal energy at 298.15 K (Hartree): -403.196447
Enthalpy at 298.15 K (Hartree): -403.195503
Free energy at 298.15 K (Hartree): -403.240089
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1962.152872028
Atomization energy at 298.15 K (kcal/mol): -1974.097505843
Atomization enthalpy at 298.15 K (kcal/mol): -1985.359409866
Atomization free energy at 298.15 K (kcal/mol): -1827.459320196