Molecule SMILES: Cc1cc2c([nH]1)CCO2
Rotational constants A, B, C (GHz): 4.64899, 1.19268, 0.96873
Dipole moment mu (Debye): 2.87
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1217.3746
Zero-point vibrational energy (Hartree): 0.149612
Internal energy at 0 K (Hartree): -401.979628
Internal energy at 298.15 K (Hartree): -401.971467
Enthalpy at 298.15 K (Hartree): -401.970523
Free energy at 298.15 K (Hartree): -402.01253
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1820.6088044431
Atomization energy at 298.15 K (kcal/mol): -1831.4860454491
Atomization enthalpy at 298.15 K (kcal/mol): -1841.561957462
Atomization free energy at 298.15 K (kcal/mol): -1698.3775813511