Molecule SMILES: c1c[nH]cc(c1=O)CO
Rotational constants A, B, C (GHz): 2.59605, 1.49192, 0.953
Dipole moment mu (Debye): 4.9663
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1164.6986
Zero-point vibrational energy (Hartree): 0.126184
Internal energy at 0 K (Hartree): -437.939685
Internal energy at 298.15 K (Hartree): -437.93158
Enthalpy at 298.15 K (Hartree): -437.930636
Free energy at 298.15 K (Hartree): -437.972547
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1659.210979607
Atomization energy at 298.15 K (kcal/mol): -1668.3456281201
Atomization enthalpy at 298.15 K (kcal/mol): -1677.235548123
Atomization free energy at 298.15 K (kcal/mol): -1550.069594255