Molecule SMILES: CN1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.64522, 1.9437, 1.43181
Dipole moment mu (Debye): 3.2173
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 884.5373
Zero-point vibrational energy (Hartree): 0.142751
Internal energy at 0 K (Hartree): -363.862743
Internal energy at 298.15 K (Hartree): -363.855546
Enthalpy at 298.15 K (Hartree): -363.854602
Free energy at 298.15 K (Hartree): -363.893995
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1651.110465926
Atomization energy at 298.15 K (kcal/mol): -1661.703445355
Atomization enthalpy at 298.15 K (kcal/mol): -1671.186988872
Atomization free energy at 298.15 K (kcal/mol): -1536.970971389