Molecule SMILES: CN1CC23CCC(O2)C13
Rotational constants A, B, C (GHz): 3.69742, 1.40191, 1.30596
Dipole moment mu (Debye): 2.2574
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1065.5824
Zero-point vibrational energy (Hartree): 0.172128
Internal energy at 0 K (Hartree): -403.07005
Internal energy at 298.15 K (Hartree): -403.062645
Enthalpy at 298.15 K (Hartree): -403.061701
Free energy at 298.15 K (Hartree): -403.101454
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1877.006803327
Atomization energy at 298.15 K (kcal/mol): -1890.135546625
Atomization enthalpy at 298.15 K (kcal/mol): -1901.397450648
Atomization free energy at 298.15 K (kcal/mol): -1740.464609981