Molecule SMILES: CC12C3C4CC1CC4N23
Rotational constants A, B, C (GHz): 2.8323, 1.93771, 1.84646
Dipole moment mu (Debye): 1.6791
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0996
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 893.8919
Zero-point vibrational energy (Hartree): 0.174618
Internal energy at 0 K (Hartree): -365.993738
Internal energy at 298.15 K (Hartree): -365.987204
Enthalpy at 298.15 K (Hartree): -365.98626
Free energy at 298.15 K (Hartree): -366.024127
Heat capacity at 298.15 K (cal/mol K): 28.287
Atomization energy at 0 K (kcal/mol): -1965.7961892821
Atomization energy at 298.15 K (kcal/mol): -1979.4721204281
Atomization enthalpy at 298.15 K (kcal/mol): -1990.734024451
Atomization free energy at 298.15 K (kcal/mol): -1828.8730979731