Molecule SMILES: c1c(cn2c1CC2)N
Rotational constants A, B, C (GHz): 6.2509, 1.57241, 1.28798
Dipole moment mu (Debye): 1.8907
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 930.731
Zero-point vibrational energy (Hartree): 0.133141
Internal energy at 0 K (Hartree): -342.777931
Internal energy at 298.15 K (Hartree): -342.770931
Enthalpy at 298.15 K (Hartree): -342.769987
Free energy at 298.15 K (Hartree): -342.808912
Heat capacity at 298.15 K (cal/mol K): 26.964
Atomization energy at 0 K (kcal/mol): -1585.961854037
Atomization energy at 298.15 K (kcal/mol): -1595.789899995
Atomization enthalpy at 298.15 K (kcal/mol): -1604.680447507
Atomization free energy at 298.15 K (kcal/mol): -1478.2857022