Molecule SMILES: O=CC12CC3C1CCN23
Rotational constants A, B, C (GHz): 2.57816, 1.81328, 1.42836
Dipole moment mu (Debye): 2.0312
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 966.1465
Zero-point vibrational energy (Hartree): 0.148898
Internal energy at 0 K (Hartree): -401.897989
Internal energy at 298.15 K (Hartree): -401.890672
Enthalpy at 298.15 K (Hartree): -401.889727
Free energy at 298.15 K (Hartree): -401.930334
Heat capacity at 298.15 K (cal/mol K): 28.354
Atomization energy at 0 K (kcal/mol): -1769.3795971921
Atomization energy at 298.15 K (kcal/mol): -1780.786455794
Atomization enthalpy at 298.15 K (kcal/mol): -1790.861740298
Atomization free energy at 298.15 K (kcal/mol): -1646.7988515871