Molecule SMILES: CN1CC(=O)C2(C1)CC2
Rotational constants A, B, C (GHz): 2.50317, 1.54687, 1.19033
Dipole moment mu (Debye): 2.3726
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1116.7253
Zero-point vibrational energy (Hartree): 0.17122
Internal energy at 0 K (Hartree): -403.151515
Internal energy at 298.15 K (Hartree): -403.142941
Enthalpy at 298.15 K (Hartree): -403.141997
Free energy at 298.15 K (Hartree): -403.184786
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1928.126824012
Atomization energy at 298.15 K (kcal/mol): -1940.522009289
Atomization enthalpy at 298.15 K (kcal/mol): -1951.783913312
Atomization free energy at 298.15 K (kcal/mol): -1792.756189969