Molecule SMILES: CCN1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.37007, 1.6362, 1.4304
Dipole moment mu (Debye): 2.2181
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 970.9552
Zero-point vibrational energy (Hartree): 0.165081
Internal energy at 0 K (Hartree): -365.009468
Internal energy at 298.15 K (Hartree): -365.001325
Enthalpy at 298.15 K (Hartree): -365.000381
Free energy at 298.15 K (Hartree): -365.042017
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1742.8391040371
Atomization energy at 298.15 K (kcal/mol): -1754.6155654401
Atomization enthalpy at 298.15 K (kcal/mol): -1765.285100967
Atomization free energy at 298.15 K (kcal/mol): -1616.142526901