Molecule SMILES: Cc1c2c(c[nH]1)CCO2
Rotational constants A, B, C (GHz): 3.06729, 1.56392, 1.05981
Dipole moment mu (Debye): 1.7432
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1124.8674
Zero-point vibrational energy (Hartree): 0.149769
Internal energy at 0 K (Hartree): -401.983473
Internal energy at 298.15 K (Hartree): -401.975346
Enthalpy at 298.15 K (Hartree): -401.974402
Free energy at 298.15 K (Hartree): -402.016163
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1823.0215765481
Atomization energy at 298.15 K (kcal/mol): -1833.92015286
Atomization enthalpy at 298.15 K (kcal/mol): -1843.996064873
Atomization free energy at 298.15 K (kcal/mol): -1700.657321548