Molecule SMILES: Cc1ccc2n1CC2
Rotational constants A, B, C (GHz): 3.71512, 2.13292, 1.3906
Dipole moment mu (Debye): 2.0193
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 895.0999
Zero-point vibrational energy (Hartree): 0.143883
Internal energy at 0 K (Hartree): -326.736512
Internal energy at 298.15 K (Hartree): -326.729195
Enthalpy at 298.15 K (Hartree): -326.728251
Free energy at 298.15 K (Hartree): -326.76851
Heat capacity at 298.15 K (cal/mol K): 27.069
Atomization energy at 0 K (kcal/mol): -1708.5752301101
Atomization energy at 298.15 K (kcal/mol): -1719.0935359681
Atomization enthalpy at 298.15 K (kcal/mol): -1728.577079485
Atomization free energy at 298.15 K (kcal/mol): -1595.1598809591