Molecule SMILES: CCC1C2CC3C(C2)N13
Rotational constants A, B, C (GHz): 3.27094, 1.34324, 1.29292
Dipole moment mu (Debye): 1.5491
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1124.1928
Zero-point vibrational energy (Hartree): 0.197779
Internal energy at 0 K (Hartree): -367.219128
Internal energy at 298.15 K (Hartree): -367.211559
Enthalpy at 298.15 K (Hartree): -367.210615
Free energy at 298.15 K (Hartree): -367.251048
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -2106.8878228781
Atomization energy at 298.15 K (kcal/mol): -2121.6913876971
Atomization enthalpy at 298.15 K (kcal/mol): -2134.13928373
Atomization free energy at 298.15 K (kcal/mol): -1957.5544860761