Molecule SMILES: CC12CC3C1C1(CC1)N23
Rotational constants A, B, C (GHz): 3.20591, 1.60759, 1.26411
Dipole moment mu (Debye): 1.6229
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1055.3555
Zero-point vibrational energy (Hartree): 0.17057
Internal energy at 0 K (Hartree): -365.904227
Internal energy at 298.15 K (Hartree): -365.896467
Enthalpy at 298.15 K (Hartree): -365.895523
Free energy at 298.15 K (Hartree): -365.935923
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1909.6272311831
Atomization energy at 298.15 K (kcal/mol): -1922.5338362951
Atomization enthalpy at 298.15 K (kcal/mol): -1933.795740318
Atomization free energy at 298.15 K (kcal/mol): -1773.5242941371