Molecule SMILES: c1c2c([nH]c1N)CCO2
Rotational constants A, B, C (GHz): 4.70669, 1.20352, 0.97633
Dipole moment mu (Debye): 2.2606
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.1635
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1177.2935
Zero-point vibrational energy (Hartree): 0.138938
Internal energy at 0 K (Hartree): -418.024556
Internal energy at 298.15 K (Hartree): -418.016654
Enthalpy at 298.15 K (Hartree): -418.01571
Free energy at 298.15 K (Hartree): -418.05696
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1700.1973574511
Atomization energy at 298.15 K (kcal/mol): -1710.3479430351
Atomization enthalpy at 298.15 K (kcal/mol): -1719.830859043
Atomization free energy at 298.15 K (kcal/mol): -1584.0310088441