Molecule SMILES: CC12CN3CC1C23
Rotational constants A, B, C (GHz): 5.50195, 2.77682, 2.39851
Dipole moment mu (Debye): 1.8309
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 626.1898
Zero-point vibrational energy (Hartree): 0.138143
Internal energy at 0 K (Hartree): -288.564752
Internal energy at 298.15 K (Hartree): -288.558908
Enthalpy at 298.15 K (Hartree): -288.557964
Free energy at 298.15 K (Hartree): -288.593906
Heat capacity at 298.15 K (cal/mol K): 23.403
Atomization energy at 0 K (kcal/mol): -1504.642335218
Atomization energy at 298.15 K (kcal/mol): -1515.19578158
Atomization enthalpy at 298.15 K (kcal/mol): -1524.086956601
Atomization free energy at 298.15 K (kcal/mol): -1398.569468876