Molecule SMILES: C1CC11C2C3CCC1N23
Rotational constants A, B, C (GHz): 3.12979, 1.64177, 1.46525
Dipole moment mu (Debye): 1.6705
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 987.9393
Zero-point vibrational energy (Hartree): 0.173772
Internal energy at 0 K (Hartree): -365.968607
Internal energy at 298.15 K (Hartree): -365.961574
Enthalpy at 298.15 K (Hartree): -365.96063
Free energy at 298.15 K (Hartree): -365.999754
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1950.0262606031
Atomization energy at 298.15 K (kcal/mol): -1963.3890647581
Atomization enthalpy at 298.15 K (kcal/mol): -1974.650968781
Atomization free energy at 298.15 K (kcal/mol): -1813.5788211161