Molecule SMILES: CCN1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.60475, 1.47838, 1.15269
Dipole moment mu (Debye): 3.6648
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1149.3219
Zero-point vibrational energy (Hartree): 0.172557
Internal energy at 0 K (Hartree): -403.163067
Internal energy at 298.15 K (Hartree): -403.154825
Enthalpy at 298.15 K (Hartree): -403.153881
Free energy at 298.15 K (Hartree): -403.196655
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1935.3758079801
Atomization energy at 298.15 K (kcal/mol): -1947.9793262451
Atomization enthalpy at 298.15 K (kcal/mol): -1959.241230268
Atomization free energy at 298.15 K (kcal/mol): -1800.2040942901