Molecule SMILES: CCN1C2CC(C)(C)C12
Rotational constants A, B, C (GHz): 3.23213, 1.10244, 0.99244
Dipole moment mu (Debye): 0.971
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1359.2011
Zero-point vibrational energy (Hartree): 0.216141
Internal energy at 0 K (Hartree): -368.373166
Internal energy at 298.15 K (Hartree): -368.363337
Enthalpy at 298.15 K (Hartree): -368.362393
Free energy at 298.15 K (Hartree): -368.407323
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -2203.205434306
Atomization energy at 298.15 K (kcal/mol): -2218.3679342731
Atomization enthalpy at 298.15 K (kcal/mol): -2232.001822316
Atomization free energy at 298.15 K (kcal/mol): -2041.904873365