Molecule SMILES: Cc1c2c(no1)CCO2
Rotational constants A, B, C (GHz): 3.22471, 1.56383, 1.07709
Dipole moment mu (Debye): 2.7993
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1082.2251
Zero-point vibrational energy (Hartree): 0.125469
Internal energy at 0 K (Hartree): -437.876877
Internal energy at 298.15 K (Hartree): -437.869263
Enthalpy at 298.15 K (Hartree): -437.868319
Free energy at 298.15 K (Hartree): -437.909391
Heat capacity at 298.15 K (cal/mol K): 28.073
Atomization energy at 0 K (kcal/mol): -1619.7983943351
Atomization energy at 298.15 K (kcal/mol): -1629.241149767
Atomization enthalpy at 298.15 K (kcal/mol): -1638.13106977
Atomization free energy at 298.15 K (kcal/mol): -1510.4386358511