Molecule SMILES: c1cnn2c1C3(C2)CC3
Rotational constants A, B, C (GHz): 4.32444, 1.32557, 1.1121
Dipole moment mu (Debye): 3.1689
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1090.7426
Zero-point vibrational energy (Hartree): 0.138686
Internal energy at 0 K (Hartree): -380.836777
Internal energy at 298.15 K (Hartree): -380.829669
Enthalpy at 298.15 K (Hartree): -380.828725
Free energy at 298.15 K (Hartree): -380.868615
Heat capacity at 298.15 K (cal/mol K): 27.603
Atomization energy at 0 K (kcal/mol): -1719.040197703
Atomization energy at 298.15 K (kcal/mol): -1729.6896529421
Atomization enthalpy at 298.15 K (kcal/mol): -1739.17256895
Atomization free energy at 298.15 K (kcal/mol): -1602.774702674