Molecule SMILES: CC12CC3(CC3)C1N2
Rotational constants A, B, C (GHz): 4.74814, 1.52335, 1.39728
Dipole moment mu (Debye): 1.422
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 970.1523
Zero-point vibrational energy (Hartree): 0.165838
Internal energy at 0 K (Hartree): -327.876133
Internal energy at 298.15 K (Hartree): -327.868585
Enthalpy at 298.15 K (Hartree): -327.867641
Free energy at 298.15 K (Hartree): -327.907507
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1795.846044285
Atomization energy at 298.15 K (kcal/mol): -1807.9965010521
Atomization enthalpy at 298.15 K (kcal/mol): -1818.666036579
Atomization free energy at 298.15 K (kcal/mol): -1668.6681677461