Molecule SMILES: CCN(C1CC1)C(=O)C
Rotational constants A, B, C (GHz): 1.98974, 1.4809, 0.97604
Dipole moment mu (Debye): 3.592
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1311.5971
Zero-point vibrational energy (Hartree): 0.193191
Internal energy at 0 K (Hartree): -404.362439
Internal energy at 298.15 K (Hartree): -404.35236
Enthalpy at 298.15 K (Hartree): -404.351415
Free energy at 298.15 K (Hartree): -404.39778
Heat capacity at 298.15 K (cal/mol K): 37.226
Atomization energy at 0 K (kcal/mol): -2060.140912414
Atomization energy at 298.15 K (kcal/mol): -2073.368802134
Atomization enthalpy at 298.15 K (kcal/mol): -2085.816070658
Atomization free energy at 298.15 K (kcal/mol): -1912.698260229