Molecule SMILES: CC1=CCc2n1ccn2
Rotational constants A, B, C (GHz): 3.11626, 1.74395, 1.13388
Dipole moment mu (Debye): 3.7399
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1044.7219
Zero-point vibrational energy (Hartree): 0.138525
Internal energy at 0 K (Hartree): -380.927301
Internal energy at 298.15 K (Hartree): -380.920055
Enthalpy at 298.15 K (Hartree): -380.91911
Free energy at 298.15 K (Hartree): -380.958785
Heat capacity at 298.15 K (cal/mol K): 28.42
Atomization energy at 0 K (kcal/mol): -1775.844822419
Atomization energy at 298.15 K (kcal/mol): -1786.4076814161
Atomization enthalpy at 298.15 K (kcal/mol): -1795.889969915
Atomization free energy at 298.15 K (kcal/mol): -1659.357189204