Molecule SMILES: O=CC12C3CC1CCN23
Rotational constants A, B, C (GHz): 2.89023, 1.46911, 1.43408
Dipole moment mu (Debye): 3.0121
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1006.3696
Zero-point vibrational energy (Hartree): 0.149371
Internal energy at 0 K (Hartree): -401.9281
Internal energy at 298.15 K (Hartree): -401.920861
Enthalpy at 298.15 K (Hartree): -401.919917
Free energy at 298.15 K (Hartree): -401.959892
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1788.274520691
Atomization energy at 298.15 K (kcal/mol): -1799.7303249951
Atomization enthalpy at 298.15 K (kcal/mol): -1809.806237008
Atomization free energy at 298.15 K (kcal/mol): -1665.3467626091