Molecule SMILES: C1C2CC11CCC3C2N13
Rotational constants A, B, C (GHz): 3.07585, 2.06306, 1.72206
Dipole moment mu (Debye): 1.2624
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 878.2447
Zero-point vibrational energy (Hartree): 0.17503
Internal energy at 0 K (Hartree): -365.900096
Internal energy at 298.15 K (Hartree): -365.894046
Enthalpy at 298.15 K (Hartree): -365.893102
Free energy at 298.15 K (Hartree): -365.929883
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1907.0349915041
Atomization energy at 298.15 K (kcal/mol): -1921.0146370061
Atomization enthalpy at 298.15 K (kcal/mol): -1932.276541029
Atomization free energy at 298.15 K (kcal/mol): -1769.7341397771