Molecule SMILES: C1N2C3CC=CC=C1C23
Rotational constants A, B, C (GHz): 3.07895, 1.90433, 1.4324
Dipole moment mu (Debye): 1.4841
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 927.8053
Zero-point vibrational energy (Hartree): 0.150038
Internal energy at 0 K (Hartree): -364.736441
Internal energy at 298.15 K (Hartree): -364.729774
Enthalpy at 298.15 K (Hartree): -364.72883
Free energy at 298.15 K (Hartree): -364.766955
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1804.682626023
Atomization energy at 298.15 K (kcal/mol): -1816.4979929841
Atomization enthalpy at 298.15 K (kcal/mol): -1826.573904997
Atomization free energy at 298.15 K (kcal/mol): -1681.208935111