Molecule SMILES: CC12CC3C1C(C#N)N23
Rotational constants A, B, C (GHz): 3.37923, 1.51327, 1.20757
Dipole moment mu (Debye): 4.3458
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1026.4611
Zero-point vibrational energy (Hartree): 0.136129
Internal energy at 0 K (Hartree): -380.791297
Internal energy at 298.15 K (Hartree): -380.783736
Enthalpy at 298.15 K (Hartree): -380.782792
Free energy at 298.15 K (Hartree): -380.823101
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1690.501088383
Atomization energy at 298.15 K (kcal/mol): -1700.8662820451
Atomization enthalpy at 298.15 K (kcal/mol): -1710.349198053
Atomization free energy at 298.15 K (kcal/mol): -1574.2142580481