Molecule SMILES: c1cc2n(c1)CCN2
Rotational constants A, B, C (GHz): 4.76741, 2.11002, 1.50591
Dipole moment mu (Debye): 2.7455
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 816.4347
Zero-point vibrational energy (Hartree): 0.134968
Internal energy at 0 K (Hartree): -342.81308
Internal energy at 298.15 K (Hartree): -342.806828
Enthalpy at 298.15 K (Hartree): -342.805883
Free energy at 298.15 K (Hartree): -342.843352
Heat capacity at 298.15 K (cal/mol K): 24.694
Atomization energy at 0 K (kcal/mol): -1608.018167878
Atomization energy at 298.15 K (kcal/mol): -1618.315590568
Atomization enthalpy at 298.15 K (kcal/mol): -1627.205510571
Atomization free energy at 298.15 K (kcal/mol): -1499.89711216