Molecule SMILES: c1c2c(c([nH]1)N)CCO2
Rotational constants A, B, C (GHz): 3.22727, 1.51397, 1.05124
Dipole moment mu (Debye): 2.4238
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1100.2011
Zero-point vibrational energy (Hartree): 0.138962
Internal energy at 0 K (Hartree): -418.02786
Internal energy at 298.15 K (Hartree): -418.019917
Enthalpy at 298.15 K (Hartree): -418.018973
Free energy at 298.15 K (Hartree): -418.060272
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1702.270647187
Atomization energy at 298.15 K (kcal/mol): -1712.3955049021
Atomization enthalpy at 298.15 K (kcal/mol): -1721.87842091
Atomization free energy at 298.15 K (kcal/mol): -1586.109318652