Molecule SMILES: c1c2c(c(o1)N)CCN2
Rotational constants A, B, C (GHz): 3.28433, 1.50569, 1.05455
Dipole moment mu (Debye): 2.4934
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1099.2038
Zero-point vibrational energy (Hartree): 0.139327
Internal energy at 0 K (Hartree): -418.02403
Internal energy at 298.15 K (Hartree): -418.016396
Enthalpy at 298.15 K (Hartree): -418.015452
Free energy at 298.15 K (Hartree): -418.055861
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1699.867287717
Atomization energy at 298.15 K (kcal/mol): -1710.186045713
Atomization enthalpy at 298.15 K (kcal/mol): -1719.668961721
Atomization free energy at 298.15 K (kcal/mol): -1583.341376453