Molecule SMILES: Cc1cc2n(c1)CC2
Rotational constants A, B, C (GHz): 6.24685, 1.53574, 1.26206
Dipole moment mu (Debye): 1.859
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 974.4328
Zero-point vibrational energy (Hartree): 0.143688
Internal energy at 0 K (Hartree): -326.734522
Internal energy at 298.15 K (Hartree): -326.727073
Enthalpy at 298.15 K (Hartree): -326.726129
Free energy at 298.15 K (Hartree): -326.767593
Heat capacity at 298.15 K (cal/mol K): 27.227
Atomization energy at 0 K (kcal/mol): -1707.3264872
Atomization energy at 298.15 K (kcal/mol): -1717.7619618701
Atomization enthalpy at 298.15 K (kcal/mol): -1727.245505387
Atomization free energy at 298.15 K (kcal/mol): -1594.584455206