Molecule SMILES: c1cc([nH]c1N)N2CC2
Rotational constants A, B, C (GHz): 4.75218, 1.01581, 0.87929
Dipole moment mu (Debye): 0.7545
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.1673
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1320.4149
Zero-point vibrational energy (Hartree): 0.14946
Internal energy at 0 K (Hartree): -398.123912
Internal energy at 298.15 K (Hartree): -398.115413
Enthalpy at 298.15 K (Hartree): -398.114469
Free energy at 298.15 K (Hartree): -398.15737
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1750.27320316
Atomization energy at 298.15 K (kcal/mol): -1760.937718615
Atomization enthalpy at 298.15 K (kcal/mol): -1771.013630628
Atomization free energy at 298.15 K (kcal/mol): -1628.030684906