Molecule SMILES: O=CCC1CCN2CC12
Rotational constants A, B, C (GHz): 3.86074, 0.95852, 0.86529
Dipole moment mu (Debye): 1.3777
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1360.6283
Zero-point vibrational energy (Hartree): 0.17173
Internal energy at 0 K (Hartree): -403.140417
Internal energy at 298.15 K (Hartree): -403.132015
Enthalpy at 298.15 K (Hartree): -403.131071
Free energy at 298.15 K (Hartree): -403.174381
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1921.1627291301
Atomization energy at 298.15 K (kcal/mol): -1933.6658459551
Atomization enthalpy at 298.15 K (kcal/mol): -1944.927749978
Atomization free energy at 298.15 K (kcal/mol): -1786.226958824