Molecule SMILES: CC1CC2(C)CC3C2N13
Rotational constants A, B, C (GHz): 2.83539, 1.59851, 1.37194
Dipole moment mu (Debye): 1.3585
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1067.1687
Zero-point vibrational energy (Hartree): 0.195514
Internal energy at 0 K (Hartree): -367.189128
Internal energy at 298.15 K (Hartree): -367.181004
Enthalpy at 298.15 K (Hartree): -367.18006
Free energy at 298.15 K (Hartree): -367.221081
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -2088.062552878
Atomization energy at 298.15 K (kcal/mol): -2102.5178502021
Atomization enthalpy at 298.15 K (kcal/mol): -2114.965746235
Atomization free energy at 298.15 K (kcal/mol): -1938.7499238731