Molecule SMILES: Cc1cc2n(c1N)CC2
Rotational constants A, B, C (GHz): 3.08776, 1.45161, 1.01186
Dipole moment mu (Debye): 1.0256
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1188.9238
Zero-point vibrational energy (Hartree): 0.160369
Internal energy at 0 K (Hartree): -382.072723
Internal energy at 298.15 K (Hartree): -382.063587
Enthalpy at 298.15 K (Hartree): -382.062643
Free energy at 298.15 K (Hartree): -382.107934
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1866.755816303
Atomization energy at 298.15 K (kcal/mol): -1877.909788778
Atomization enthalpy at 298.15 K (kcal/mol): -1888.578696796
Atomization free energy at 298.15 K (kcal/mol): -1739.235947359