Molecule SMILES: CN1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 3.06121, 2.05865, 1.72444
Dipole moment mu (Debye): 2.9615
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 834.812
Zero-point vibrational energy (Hartree): 0.142772
Internal energy at 0 K (Hartree): -363.860368
Internal energy at 298.15 K (Hartree): -363.853024
Enthalpy at 298.15 K (Hartree): -363.85208
Free energy at 298.15 K (Hartree): -363.892041
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1649.620132051
Atomization energy at 298.15 K (kcal/mol): -1660.120867657
Atomization enthalpy at 298.15 K (kcal/mol): -1669.604411174
Atomization free energy at 298.15 K (kcal/mol): -1535.744818803