Molecule SMILES: c1cc2n(c1)CCO2
Rotational constants A, B, C (GHz): 4.86451, 2.15156, 1.52888
Dipole moment mu (Debye): 2.9176
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 793.3102
Zero-point vibrational energy (Hartree): 0.122294
Internal energy at 0 K (Hartree): -362.689234
Internal energy at 298.15 K (Hartree): -362.683111
Enthalpy at 298.15 K (Hartree): -362.682167
Free energy at 298.15 K (Hartree): -362.719442
Heat capacity at 298.15 K (cal/mol K): 23.795
Atomization energy at 0 K (kcal/mol): -1542.574626759
Atomization energy at 298.15 K (kcal/mol): -1552.064445366
Atomization enthalpy at 298.15 K (kcal/mol): -1560.361996873
Atomization free energy at 298.15 K (kcal/mol): -1441.150974598