Molecule SMILES: Cc1c(cn2c1CC2)N
Rotational constants A, B, C (GHz): 3.04553, 1.45595, 1.0125
Dipole moment mu (Debye): 1.7931
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1183.8142
Zero-point vibrational energy (Hartree): 0.160753
Internal energy at 0 K (Hartree): -382.071385
Internal energy at 298.15 K (Hartree): -382.062649
Enthalpy at 298.15 K (Hartree): -382.061705
Free energy at 298.15 K (Hartree): -382.104626
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1865.9162092611
Atomization energy at 298.15 K (kcal/mol): -1877.3211853361
Atomization enthalpy at 298.15 K (kcal/mol): -1887.990093354
Atomization free energy at 298.15 K (kcal/mol): -1737.1601475871