Molecule SMILES: O=CC12CCC3CN1C23
Rotational constants A, B, C (GHz): 3.39307, 1.4905, 1.23131
Dipole moment mu (Debye): 3.5066
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1029.0372
Zero-point vibrational energy (Hartree): 0.149397
Internal energy at 0 K (Hartree): -401.924876
Internal energy at 298.15 K (Hartree): -401.917734
Enthalpy at 298.15 K (Hartree): -401.91679
Free energy at 298.15 K (Hartree): -401.956385
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1786.2514316751
Atomization energy at 298.15 K (kcal/mol): -1797.768104352
Atomization enthalpy at 298.15 K (kcal/mol): -1807.844016365
Atomization free energy at 298.15 K (kcal/mol): -1663.146088546