Molecule SMILES: c1c2c([nH]n1)CCO2
Rotational constants A, B, C (GHz): 4.94301, 2.06802, 1.48952
Dipole moment mu (Debye): 3.51
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 790.967
Zero-point vibrational energy (Hartree): 0.111207
Internal energy at 0 K (Hartree): -378.722958
Internal energy at 298.15 K (Hartree): -378.716905
Enthalpy at 298.15 K (Hartree): -378.715961
Free energy at 298.15 K (Hartree): -378.753218
Heat capacity at 298.15 K (cal/mol K): 22.978
Atomization energy at 0 K (kcal/mol): -1415.1325689311
Atomization energy at 298.15 K (kcal/mol): -1423.777132915
Atomization enthalpy at 298.15 K (kcal/mol): -1431.481688417
Atomization free energy at 298.15 K (kcal/mol): -1320.118921205