Molecule SMILES: CN1CCC(=O)C12CC2
Rotational constants A, B, C (GHz): 2.11709, 1.86735, 1.27561
Dipole moment mu (Debye): 2.3556
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1071.0865
Zero-point vibrational energy (Hartree): 0.171097
Internal energy at 0 K (Hartree): -403.153287
Internal energy at 298.15 K (Hartree): -403.144748
Enthalpy at 298.15 K (Hartree): -403.143804
Free energy at 298.15 K (Hartree): -403.186247
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1929.23876996
Atomization energy at 298.15 K (kcal/mol): -1941.655918052
Atomization enthalpy at 298.15 K (kcal/mol): -1952.917822075
Atomization free energy at 298.15 K (kcal/mol): -1793.672980618