Molecule SMILES: COC1CN2CCC12
Rotational constants A, B, C (GHz): 4.29962, 1.54551, 1.37869
Dipole moment mu (Debye): 1.4148
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 974.0583
Zero-point vibrational energy (Hartree): 0.166188
Internal energy at 0 K (Hartree): -365.000754
Internal energy at 298.15 K (Hartree): -364.993043
Enthalpy at 298.15 K (Hartree): -364.992099
Free energy at 298.15 K (Hartree): -365.033281
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1737.370990611
Atomization energy at 298.15 K (kcal/mol): -1749.418535902
Atomization enthalpy at 298.15 K (kcal/mol): -1760.088071429
Atomization free energy at 298.15 K (kcal/mol): -1610.660608277