Molecule SMILES: Cn1c2c(nn1)NCC2
Rotational constants A, B, C (GHz): 3.3166, 1.56712, 1.09199
Dipole moment mu (Debye): 4.9299
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1079.8473
Zero-point vibrational energy (Hartree): 0.139485
Internal energy at 0 K (Hartree): -414.175485
Internal energy at 298.15 K (Hartree): -414.167889
Enthalpy at 298.15 K (Hartree): -414.166945
Free energy at 298.15 K (Hartree): -414.207736
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1634.031553473
Atomization energy at 298.15 K (kcal/mol): -1644.373529302
Atomization enthalpy at 298.15 K (kcal/mol): -1653.85644531
Atomization free energy at 298.15 K (kcal/mol): -1517.409005823