Molecule SMILES: CCN1CC1CC=O
Rotational constants A, B, C (GHz): 3.1513, 1.28349, 0.9897
Dipole moment mu (Debye): 2.3334
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1205.8888
Zero-point vibrational energy (Hartree): 0.163232
Internal energy at 0 K (Hartree): -365.039809
Internal energy at 298.15 K (Hartree): -365.030734
Enthalpy at 298.15 K (Hartree): -365.02979
Free energy at 298.15 K (Hartree): -365.074664
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1761.878354606
Atomization energy at 298.15 K (kcal/mol): -1773.069977621
Atomization enthalpy at 298.15 K (kcal/mol): -1783.739513148
Atomization free energy at 298.15 K (kcal/mol): -1636.628813224