Molecule SMILES: Cc1c[nH]c(c1C=O)O
Rotational constants A, B, C (GHz): 2.49009, 1.63185, 0.99186
Dipole moment mu (Debye): 3.6341
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1136.0659
Zero-point vibrational energy (Hartree): 0.124766
Internal energy at 0 K (Hartree): -437.957865
Internal energy at 298.15 K (Hartree): -437.949732
Enthalpy at 298.15 K (Hartree): -437.948788
Free energy at 298.15 K (Hartree): -437.990355
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1670.6190932271
Atomization energy at 298.15 K (kcal/mol): -1679.736171488
Atomization enthalpy at 298.15 K (kcal/mol): -1688.626091491
Atomization free energy at 298.15 K (kcal/mol): -1561.244274527