Molecule SMILES: Cc1cc2n(c1C)CC2
Rotational constants A, B, C (GHz): 3.0034, 1.45077, 1.00401
Dipole moment mu (Debye): 1.8157
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1217.5996
Zero-point vibrational energy (Hartree): 0.171294
Internal energy at 0 K (Hartree): -366.028878
Internal energy at 298.15 K (Hartree): -366.019731
Enthalpy at 298.15 K (Hartree): -366.018786
Free energy at 298.15 K (Hartree): -366.063441
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1987.846855542
Atomization energy at 298.15 K (kcal/mol): -1999.883105671
Atomization enthalpy at 298.15 K (kcal/mol): -2011.144382185
Atomization free energy at 298.15 K (kcal/mol): -1853.5429867991