Molecule SMILES: c1cnc-2cnn[nH]c12
Rotational constants A, B, C (GHz): 4.14615, 1.7082, 1.20977
Dipole moment mu (Debye): 3.5283
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 918.524
Zero-point vibrational energy (Hartree): 0.093664
Internal energy at 0 K (Hartree): -411.791248
Internal energy at 298.15 K (Hartree): -411.785467
Enthalpy at 298.15 K (Hartree): -411.784523
Free energy at 298.15 K (Hartree): -411.821322
Heat capacity at 298.15 K (cal/mol K): 23.101
Atomization energy at 0 K (kcal/mol): -1393.604617668
Atomization energy at 298.15 K (kcal/mol): -1401.531311356
Atomization enthalpy at 298.15 K (kcal/mol): -1408.642243344
Atomization free energy at 298.15 K (kcal/mol): -1302.357906469