Molecule SMILES: CCC12CC3(C)CN1C23
Rotational constants A, B, C (GHz): 3.77394, 1.15072, 1.08419
Dipole moment mu (Debye): 1.7013
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1255.8455
Zero-point vibrational energy (Hartree): 0.193985
Internal energy at 0 K (Hartree): -367.162492
Internal energy at 298.15 K (Hartree): -367.153686
Enthalpy at 298.15 K (Hartree): -367.152741
Free energy at 298.15 K (Hartree): -367.195664
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -2071.348223154
Atomization energy at 298.15 K (kcal/mol): -2085.3755593401
Atomization enthalpy at 298.15 K (kcal/mol): -2097.822827864
Atomization free energy at 298.15 K (kcal/mol): -1922.8005276201