Molecule SMILES: c1c2c(no1)CCO2
Rotational constants A, B, C (GHz): 4.93484, 2.09629, 1.50343
Dipole moment mu (Debye): 3.0356
Isotropic polarizability alpha (Bohr^3): 59.29
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 772.3807
Zero-point vibrational energy (Hartree): 0.097929
Internal energy at 0 K (Hartree): -398.577453
Internal energy at 298.15 K (Hartree): -398.571642
Enthalpy at 298.15 K (Hartree): -398.570697
Free energy at 298.15 K (Hartree): -398.607604
Heat capacity at 298.15 K (cal/mol K): 22.036
Atomization energy at 0 K (kcal/mol): -1336.097810381
Atomization energy at 298.15 K (kcal/mol): -1344.005678799
Atomization enthalpy at 298.15 K (kcal/mol): -1351.116610787
Atomization free energy at 298.15 K (kcal/mol): -1247.753328307