Molecule SMILES: COC1CCN2CC12
Rotational constants A, B, C (GHz): 4.29635, 1.56333, 1.30766
Dipole moment mu (Debye): 1.873
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 985.8062
Zero-point vibrational energy (Hartree): 0.166924
Internal energy at 0 K (Hartree): -365.030945
Internal energy at 298.15 K (Hartree): -365.023368
Enthalpy at 298.15 K (Hartree): -365.022424
Free energy at 298.15 K (Hartree): -365.062873
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1756.31611483
Atomization energy at 298.15 K (kcal/mol): -1768.447746327
Atomization enthalpy at 298.15 K (kcal/mol): -1779.117281854
Atomization free energy at 298.15 K (kcal/mol): -1629.229854605