Molecule SMILES: CN1CC23CC12COC3
Rotational constants A, B, C (GHz): 3.37792, 1.46762, 1.32153
Dipole moment mu (Debye): 1.6175
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1046.9279
Zero-point vibrational energy (Hartree): 0.172456
Internal energy at 0 K (Hartree): -403.088565
Internal energy at 298.15 K (Hartree): -403.080838
Enthalpy at 298.15 K (Hartree): -403.079894
Free energy at 298.15 K (Hartree): -403.1203
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1888.6251324621
Atomization energy at 298.15 K (kcal/mol): -1901.5518178621
Atomization enthalpy at 298.15 K (kcal/mol): -1912.813721885
Atomization free energy at 298.15 K (kcal/mol): -1752.290644595