Molecule SMILES: Cc1c2c([nH]n1)CCO2
Rotational constants A, B, C (GHz): 3.14802, 1.56739, 1.06968
Dipole moment mu (Debye): 3.1141
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1101.1881
Zero-point vibrational energy (Hartree): 0.138509
Internal energy at 0 K (Hartree): -418.019902
Internal energy at 298.15 K (Hartree): -418.012018
Enthalpy at 298.15 K (Hartree): -418.011074
Free energy at 298.15 K (Hartree): -418.052547
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1697.276930565
Atomization energy at 298.15 K (kcal/mol): -1707.438811311
Atomization enthalpy at 298.15 K (kcal/mol): -1716.921727319
Atomization free energy at 298.15 K (kcal/mol): -1581.261811627