Molecule SMILES: C1N2CC3CC12COC3
Rotational constants A, B, C (GHz): 2.63275, 2.02407, 1.60187
Dipole moment mu (Debye): 2.3076
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 923.5935
Zero-point vibrational energy (Hartree): 0.174501
Internal energy at 0 K (Hartree): -403.109963
Internal energy at 298.15 K (Hartree): -403.10319
Enthalpy at 298.15 K (Hartree): -403.102246
Free energy at 298.15 K (Hartree): -403.140618
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1902.052570044
Atomization energy at 298.15 K (kcal/mol): -1915.57789903
Atomization enthalpy at 298.15 K (kcal/mol): -1926.839803053
Atomization free energy at 298.15 K (kcal/mol): -1765.0403724571