Molecule SMILES: O=CN1CCC2CC12
Rotational constants A, B, C (GHz): 4.47218, 1.61724, 1.32564
Dipole moment mu (Debye): 4.1123
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 930.7036
Zero-point vibrational energy (Hartree): 0.144294
Internal energy at 0 K (Hartree): -363.883918
Internal energy at 298.15 K (Hartree): -363.876874
Enthalpy at 298.15 K (Hartree): -363.87593
Free energy at 298.15 K (Hartree): -363.91563
Heat capacity at 298.15 K (cal/mol K): 26.577
Atomization energy at 0 K (kcal/mol): -1664.397969001
Atomization energy at 298.15 K (kcal/mol): -1675.086957307
Atomization enthalpy at 298.15 K (kcal/mol): -1684.570500824
Atomization free energy at 298.15 K (kcal/mol): -1550.547128604