Molecule SMILES: CN1CC(=O)C2CC12C
Rotational constants A, B, C (GHz): 2.52844, 1.54355, 1.16609
Dipole moment mu (Debye): 3.3462
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1123.9598
Zero-point vibrational energy (Hartree): 0.170278
Internal energy at 0 K (Hartree): -403.157592
Internal energy at 298.15 K (Hartree): -403.14884
Enthalpy at 298.15 K (Hartree): -403.147896
Free energy at 298.15 K (Hartree): -403.19058
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1931.940196205
Atomization energy at 298.15 K (kcal/mol): -1944.22368488
Atomization enthalpy at 298.15 K (kcal/mol): -1955.485588903
Atomization free energy at 298.15 K (kcal/mol): -1796.391977115