Molecule SMILES: CC12C3C4CCC1C4N23
Rotational constants A, B, C (GHz): 2.95965, 1.84253, 1.5564
Dipole moment mu (Debye): 1.9053
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 951.2472
Zero-point vibrational energy (Hartree): 0.173867
Internal energy at 0 K (Hartree): -365.977081
Internal energy at 298.15 K (Hartree): -365.970036
Enthalpy at 298.15 K (Hartree): -365.969091
Free energy at 298.15 K (Hartree): -366.008183
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1955.3437718691
Atomization energy at 298.15 K (kcal/mol): -1968.6990459161
Atomization enthalpy at 298.15 K (kcal/mol): -1979.96032243
Atomization free energy at 298.15 K (kcal/mol): -1818.868094477