Molecule SMILES: c1c2c([nH]c1N)OCC2
Rotational constants A, B, C (GHz): 4.69436, 1.19973, 0.97351
Dipole moment mu (Debye): 0.7591
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.1648
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1182.8445
Zero-point vibrational energy (Hartree): 0.138754
Internal energy at 0 K (Hartree): -418.025619
Internal energy at 298.15 K (Hartree): -418.017556
Enthalpy at 298.15 K (Hartree): -418.016612
Free energy at 298.15 K (Hartree): -418.058429
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1700.864399518
Atomization energy at 298.15 K (kcal/mol): -1710.9139561531
Atomization enthalpy at 298.15 K (kcal/mol): -1720.396872161
Atomization free energy at 298.15 K (kcal/mol): -1584.952819565